# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_VESTA_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2015862'
loop_
_audit_author_name
_audit_author_address
'Bryan Owens-Baird'
;Iowa State University
United States of America
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;


_chemical_name_common            ì
_cell_length_a                   28.6585(15)
_cell_length_b                   49.6380(45)
_cell_length_c                   20.2650(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_space_group_name_H-M_alt        'P 2'
_space_group_IT_number           3
_diffrn_radiation_wavelength     0.412748

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Cs1a11 1.0 0.000000 0.000000 0.750000 Uiso 0.018900 Cs
Cs1a12 1.0 0.000000 0.333333 0.750000 Uiso 0.018900 Cs
Cs1a13 1.0 0.000000 0.666667 0.750000 Uiso 0.018900 Cs
Cs1a21 1.0 0.500000 0.166667 0.750000 Uiso 0.018900 Cs
Cs1a22 1.0 0.500000 0.500000 0.750000 Uiso 0.018900 Cs
Cs1a23 1.0 0.500000 0.833333 0.750000 Uiso 0.018900 Cs
Cs2a11 1.0 0.875000 0.958333 0.000000 Uiso 0.018900 Cs
Cs2a12 1.0 0.875000 0.291667 0.000000 Uiso 0.018900 Cs
Cs2a13 1.0 0.875000 0.625000 0.000000 Uiso 0.018900 Cs
Cs2a21 1.0 0.375000 0.125000 0.000000 Uiso 0.018900 Cs
Cs2a22 1.0 0.375000 0.458333 0.000000 Uiso 0.018900 Cs
Cs2a23 1.0 0.375000 0.791667 0.000000 Uiso 0.018900 Cs
Cs2a31 1.0 0.125000 0.041667 0.500000 Uiso 0.018900 Cs
Cs2a32 1.0 0.125000 0.375000 0.500000 Uiso 0.018900 Cs
Cs2a33 1.0 0.125000 0.708333 0.500000 Uiso 0.018900 Cs
Cs2a41 1.0 0.625000 0.208333 0.500000 Uiso 0.018900 Cs
Cs2a42 1.0 0.625000 0.541667 0.500000 Uiso 0.018900 Cs
Cs2a43 1.0 0.625000 0.875000 0.500000 Uiso 0.018900 Cs
Cs2a51 1.0 0.000000 0.083333 0.000000 Uiso 0.018900 Cs
Cs2a52 1.0 0.000000 0.416667 0.000000 Uiso 0.018900 Cs
Cs2a53 1.0 0.000000 0.750000 0.000000 Uiso 0.018900 Cs
Cs2a61 1.0 0.500000 0.250000 0.000000 Uiso 0.018900 Cs
Cs2a62 1.0 0.500000 0.583333 0.000000 Uiso 0.018900 Cs
Cs2a63 1.0 0.500000 0.916667 0.000000 Uiso 0.018900 Cs
Cs2a71 1.0 0.000000 0.916667 0.500000 Uiso 0.018900 Cs
Cs2a72 1.0 0.000000 0.250000 0.500000 Uiso 0.018900 Cs
Cs2a73 1.0 0.000000 0.583333 0.500000 Uiso 0.018900 Cs
Cs2a81 1.0 0.500000 0.083333 0.500000 Uiso 0.018900 Cs
Cs2a82 1.0 0.500000 0.416667 0.500000 Uiso 0.018900 Cs
Cs2a83 1.0 0.500000 0.750000 0.500000 Uiso 0.018900 Cs
Cs1b11 1.0 0.166700 0.166667 0.916700 Uiso 0.018900 Cs
Cs1b12 1.0 0.166700 0.500000 0.916700 Uiso 0.018900 Cs
Cs1b13 1.0 0.166700 0.833333 0.916700 Uiso 0.018900 Cs
Cs1b21 1.0 0.666700 0.000000 0.916700 Uiso 0.018900 Cs
Cs1b22 1.0 0.666700 0.333333 0.916700 Uiso 0.018900 Cs
Cs1b23 1.0 0.666700 0.666667 0.916700 Uiso 0.018900 Cs
Cs1b31 1.0 0.833300 0.166667 0.583400 Uiso 0.018900 Cs
Cs1b32 1.0 0.833300 0.500000 0.583400 Uiso 0.018900 Cs
Cs1b33 1.0 0.833300 0.833333 0.583400 Uiso 0.018900 Cs
Cs1b41 1.0 0.333300 0.000000 0.583400 Uiso 0.018900 Cs
Cs1b42 1.0 0.333300 0.333333 0.583400 Uiso 0.018900 Cs
Cs1b43 1.0 0.333300 0.666667 0.583400 Uiso 0.018900 Cs
Cs2b11 1.0 0.208320 0.041660 0.833300 Uiso 0.018900 Cs
Cs2b12 1.0 0.208320 0.374993 0.833300 Uiso 0.018900 Cs
Cs2b13 1.0 0.208320 0.708327 0.833300 Uiso 0.018900 Cs
Cs2b21 1.0 0.708320 0.208333 0.833300 Uiso 0.018900 Cs
Cs2b22 1.0 0.708320 0.541667 0.833300 Uiso 0.018900 Cs
Cs2b23 1.0 0.708320 0.875000 0.833300 Uiso 0.018900 Cs
Cs2b31 1.0 0.791680 0.958340 0.666700 Uiso 0.018900 Cs
Cs2b32 1.0 0.791680 0.291673 0.666700 Uiso 0.018900 Cs
Cs2b33 1.0 0.791680 0.625007 0.666700 Uiso 0.018900 Cs
Cs2b41 1.0 0.291690 0.125003 0.666700 Uiso 0.018900 Cs
Cs2b42 1.0 0.291690 0.458337 0.666700 Uiso 0.018900 Cs
Cs2b43 1.0 0.291690 0.791670 0.666700 Uiso 0.018900 Cs
Cs2b51 1.0 0.833350 0.916673 0.333300 Uiso 0.018900 Cs
Cs2b52 1.0 0.833350 0.250007 0.333300 Uiso 0.018900 Cs
Cs2b53 1.0 0.833350 0.583340 0.333300 Uiso 0.018900 Cs
Cs2b61 1.0 0.333350 0.083340 0.333300 Uiso 0.018900 Cs
Cs2b62 1.0 0.333350 0.416673 0.333300 Uiso 0.018900 Cs
Cs2b63 1.0 0.333350 0.750007 0.333300 Uiso 0.018900 Cs
Cs2b71 1.0 0.833350 0.083327 0.833300 Uiso 0.018900 Cs
Cs2b72 1.0 0.833350 0.416660 0.833300 Uiso 0.018900 Cs
Cs2b73 1.0 0.833350 0.749993 0.833300 Uiso 0.018900 Cs
Cs2b81 1.0 0.333350 0.249993 0.833300 Uiso 0.018900 Cs
Cs2b82 1.0 0.333350 0.583327 0.833300 Uiso 0.018900 Cs
Cs2b83 1.0 0.333350 0.916660 0.833300 Uiso 0.018900 Cs
Cs2b91 1.0 0.958330 0.875013 0.833300 Uiso 0.018900 Cs
Cs2b92 1.0 0.958330 0.208347 0.833300 Uiso 0.018900 Cs
Cs2b93 1.0 0.958330 0.541680 0.833300 Uiso 0.018900 Cs
Cs2b101 1.0 0.458330 0.041680 0.833300 Uiso 0.018900 Cs
Cs2b102 1.0 0.458330 0.375013 0.833300 Uiso 0.018900 Cs
Cs2b103 1.0 0.458330 0.708347 0.833300 Uiso 0.018900 Cs
Cs2b111 1.0 0.958330 0.124987 0.333300 Uiso 0.018900 Cs
Cs2b112 1.0 0.958330 0.458320 0.333300 Uiso 0.018900 Cs
Cs2b113 1.0 0.958330 0.791653 0.333300 Uiso 0.018900 Cs
Cs2b121 1.0 0.458330 0.291653 0.333300 Uiso 0.018900 Cs
Cs2b122 1.0 0.458330 0.624987 0.333300 Uiso 0.018900 Cs
Cs2b123 1.0 0.458330 0.958320 0.333300 Uiso 0.018900 Cs
Zn1a11 1.0 0.125000 0.041667 0.000000 Uiso 0.018900 Zn
Zn1a12 1.0 0.125000 0.375000 0.000000 Uiso 0.018900 Zn
Sb1a13 1.0 0.125000 0.708333 0.000000 Uiso 0.018900 Sb
Sb1a21 1.0 0.625000 0.208333 0.000000 Uiso 0.018900 Sb
Zn1a22 1.0 0.625000 0.541667 0.000000 Uiso 0.018900 Zn
Zn1a23 1.0 0.625000 0.875000 0.000000 Uiso 0.018900 Zn
Zn1a31 1.0 0.875000 0.958333 0.500000 Uiso 0.018900 Zn
Sb1a32 1.0 0.875000 0.291667 0.500000 Uiso 0.018900 Sb
Sb1a33 1.0 0.875000 0.625000 0.500000 Uiso 0.018900 Sb
Zn1a41 1.0 0.375000 0.125000 0.500000 Uiso 0.018900 Zn
Sb1a42 1.0 0.375000 0.458333 0.500000 Uiso 0.018900 Sb
Sb1a43 1.0 0.375000 0.791667 0.500000 Uiso 0.018900 Sb
Zn1a51 1.0 0.000000 0.916667 0.000000 Uiso 0.018900 Zn
Zn1a52 1.0 0.000000 0.250000 0.000000 Uiso 0.018900 Zn
Sb1a53 1.0 0.000000 0.583333 0.000000 Uiso 0.018900 Sb
Sb1a61 1.0 0.500000 0.083333 0.000000 Uiso 0.018900 Sb
Zn1a62 1.0 0.500000 0.416667 0.000000 Uiso 0.018900 Zn
Zn1a63 1.0 0.500000 0.750000 0.000000 Uiso 0.018900 Zn
Sb1a71 1.0 0.000000 0.083333 0.500000 Uiso 0.018900 Sb
Sb1a72 1.0 0.000000 0.416667 0.500000 Uiso 0.018900 Sb
Zn1a73 1.0 0.000000 0.750000 0.500000 Uiso 0.018900 Zn
Zn1a81 1.0 0.500000 0.250000 0.500000 Uiso 0.018900 Zn
Sb1a82 1.0 0.500000 0.583333 0.500000 Uiso 0.018900 Sb
Sb1a83 1.0 0.500000 0.916667 0.500000 Uiso 0.018900 Sb
Sb1b11 1.0 0.208330 0.958343 0.833300 Uiso 0.018900 Sb
Sb1b12 1.0 0.208330 0.291677 0.833300 Uiso 0.018900 Sb
Sb1b13 1.0 0.208330 0.625010 0.833300 Uiso 0.018900 Sb
Sb1b21 1.0 0.708340 0.125013 0.833300 Uiso 0.018900 Sb
Sb1b22 1.0 0.708340 0.458347 0.833300 Uiso 0.018900 Sb
Sb1b23 1.0 0.708340 0.791680 0.833300 Uiso 0.018900 Sb
Sb1b31 1.0 0.791670 0.041657 0.666700 Uiso 0.018900 Sb
Zn1b32 1.0 0.791670 0.374990 0.666700 Uiso 0.018900 Zn
Sb1b33 1.0 0.791670 0.708323 0.666700 Uiso 0.018900 Sb
Sb1b41 1.0 0.291670 0.208320 0.666700 Uiso 0.018900 Sb
Sb1b42 1.0 0.291670 0.541653 0.666700 Uiso 0.018900 Sb
Sb1b43 1.0 0.291670 0.874987 0.666700 Uiso 0.018900 Sb
Sb1b51 1.0 0.958320 0.875003 0.333300 Uiso 0.018900 Sb
Zn1b52 1.0 0.958320 0.208337 0.333300 Uiso 0.018900 Zn
Sb1b53 1.0 0.958320 0.541670 0.333300 Uiso 0.018900 Sb
Sb1b61 1.0 0.458310 0.041670 0.333300 Uiso 0.018900 Sb
Sb1b62 1.0 0.458310 0.375003 0.333300 Uiso 0.018900 Sb
Sb1b63 1.0 0.458310 0.708337 0.333300 Uiso 0.018900 Sb
Sb1b71 1.0 0.958320 0.124997 0.833300 Uiso 0.018900 Sb
Sb1b72 1.0 0.958320 0.458330 0.833300 Uiso 0.018900 Sb
Sb1b73 1.0 0.958320 0.791663 0.833300 Uiso 0.018900 Sb
Sb1b81 1.0 0.458310 0.291667 0.833300 Uiso 0.018900 Sb
Sb1b82 1.0 0.458310 0.625000 0.833300 Uiso 0.018900 Sb
Sb1b83 1.0 0.458310 0.958333 0.833300 Uiso 0.018900 Sb
Sb1b91 1.0 0.833350 0.916660 0.833300 Uiso 0.018900 Sb
Sb1b92 1.0 0.833350 0.249993 0.833300 Uiso 0.018900 Sb
Zn1b93 1.0 0.833350 0.583327 0.833300 Uiso 0.018900 Zn
Sb1b101 1.0 0.333350 0.083327 0.833300 Uiso 0.018900 Sb
Sb1b102 1.0 0.333350 0.416660 0.833300 Uiso 0.018900 Sb
Sb1b103 1.0 0.333350 0.749993 0.833300 Uiso 0.018900 Sb
Sb1b111 1.0 0.833350 0.083340 0.333300 Uiso 0.018900 Sb
Zn1b112 1.0 0.833350 0.416673 0.333300 Uiso 0.018900 Zn
Sb1b113 1.0 0.833350 0.750007 0.333300 Uiso 0.018900 Sb
Sb1b121 1.0 0.333350 0.250007 0.333300 Uiso 0.018900 Sb
Sb1b122 1.0 0.333350 0.583340 0.333300 Uiso 0.018900 Sb
Zn1b123 1.0 0.333350 0.916673 0.333300 Uiso 0.018900 Zn
Zn2a11 1.0 0.000000 0.000000 0.933100 Uiso 0.018900 Zn
Zn2a12 1.0 0.000000 0.333333 0.933100 Uiso 0.018900 Zn
Sb2a13 1.0 0.000000 0.666667 0.933100 Uiso 0.018900 Sb
Sb2a21 1.0 0.500000 0.166667 0.933100 Uiso 0.018900 Sb
Zn2a22 1.0 0.500000 0.500000 0.933100 Uiso 0.018900 Zn
Zn2a23 1.0 0.500000 0.833333 0.933100 Uiso 0.018900 Zn
Sb2a31 1.0 0.000000 0.000000 0.566900 Uiso 0.018900 Sb
Sb2a32 1.0 0.000000 0.333333 0.566900 Uiso 0.018900 Sb
Zn2a33 1.0 0.000000 0.666667 0.566900 Uiso 0.018900 Zn
Zn2a41 1.0 0.500000 0.166667 0.566900 Uiso 0.018900 Zn
Sb2a42 1.0 0.500000 0.500000 0.566900 Uiso 0.018900 Sb
Sb2a43 1.0 0.500000 0.833333 0.566900 Uiso 0.018900 Sb
Sb2b11 1.0 0.666700 0.000000 0.733560 Uiso 0.018900 Sb
Zn2b12 1.0 0.666700 0.333333 0.733560 Uiso 0.018900 Zn
Sb2b13 1.0 0.666700 0.666667 0.733560 Uiso 0.018900 Sb
Sb2b21 1.0 0.166700 0.166667 0.733560 Uiso 0.018900 Sb
Sb2b22 1.0 0.166700 0.500000 0.733560 Uiso 0.018900 Sb
Sb2b23 1.0 0.166700 0.833333 0.733560 Uiso 0.018900 Sb
Sb2b32 1.0 0.333300 0.333333 0.766440 Uiso 0.018900 Sb
Sb2b33 1.0 0.333300 0.666667 0.766440 Uiso 0.018900 Sb
Sb2b41 1.0 0.833300 0.166667 0.766440 Uiso 0.018900 Sb
Sb2b42 1.0 0.833300 0.500000 0.766440 Uiso 0.018900 Sb
Sb2b43 1.0 0.833300 0.833333 0.766440 Uiso 0.018900 Sb
Sb2b63 1.0 0.666650 0.999983 0.233560 Uiso 0.018900 Sb
Sb2c11 1.0 0.666700 0.000000 0.599780 Uiso 0.018900 Sb
Sb2c12 1.0 0.666700 0.333333 0.599780 Uiso 0.018900 Sb
Sb2c13 1.0 0.666700 0.666667 0.599780 Uiso 0.018900 Sb
Sb2c21 1.0 0.166700 0.166667 0.599780 Uiso 0.018900 Sb
Sb2c22 1.0 0.166700 0.500000 0.599780 Uiso 0.018900 Sb
Sb2c23 1.0 0.166700 0.833333 0.599780 Uiso 0.018900 Sb
Sb2c32 1.0 0.333300 0.333333 0.900220 Uiso 0.018900 Sb
Sb2c33 1.0 0.333300 0.666667 0.900220 Uiso 0.018900 Sb
Sb2c41 1.0 0.833300 0.166667 0.900220 Uiso 0.018900 Sb
Sb2c42 1.0 0.833300 0.500000 0.900220 Uiso 0.018900 Sb
Sb2c43 1.0 0.833300 0.833333 0.900220 Uiso 0.018900 Sb
Sb2c63 1.0 0.666650 0.999983 0.099780 Uiso 0.018900 Sb
Sb2d11 1.0 0.878000 0.000000 0.811000 Uiso 0.018900 Sb
Sb2d12 1.0 0.878000 0.333333 0.811000 Uiso 0.018900 Sb
Sb2d13 1.0 0.878000 0.666667 0.811000 Uiso 0.018900 Sb
Sb2d21 1.0 0.378000 0.166667 0.811000 Uiso 0.018900 Sb
Sb2d22 1.0 0.378000 0.500000 0.811000 Uiso 0.018900 Sb
Sb2d23 1.0 0.378000 0.833333 0.811000 Uiso 0.018900 Sb
Sb2d31 1.0 0.122000 0.000000 0.689000 Uiso 0.018900 Sb
Sb2d32 1.0 0.122000 0.333333 0.689000 Uiso 0.018900 Sb
Sb2d33 1.0 0.122000 0.666667 0.689000 Uiso 0.018900 Sb
Sb2d41 1.0 0.622000 0.166667 0.689000 Uiso 0.018900 Sb
Sb2d42 1.0 0.622000 0.500000 0.689000 Uiso 0.018900 Sb
Sb2d43 1.0 0.622000 0.833333 0.689000 Uiso 0.018900 Sb
Sb2d51 1.0 0.061000 0.061000 0.311000 Uiso 0.018900 Sb
Sb2d52 1.0 0.061000 0.394333 0.311000 Uiso 0.018900 Sb
Sb2d53 1.0 0.061000 0.727667 0.311000 Uiso 0.018900 Sb
Sb2d61 1.0 0.561000 0.227667 0.311000 Uiso 0.018900 Sb
Sb2d62 1.0 0.561000 0.561000 0.311000 Uiso 0.018900 Sb
Sb2d63 1.0 0.561000 0.894333 0.311000 Uiso 0.018900 Sb
Sb2d71 1.0 0.061000 0.939000 0.811000 Uiso 0.018900 Sb
Sb2d72 1.0 0.061000 0.272333 0.811000 Uiso 0.018900 Sb
Sb2d73 1.0 0.061000 0.605667 0.811000 Uiso 0.018900 Sb
Sb2d81 1.0 0.561000 0.105667 0.811000 Uiso 0.018900 Sb
Sb2d82 1.0 0.561000 0.439000 0.811000 Uiso 0.018900 Sb
Sb2d83 1.0 0.561000 0.772333 0.811000 Uiso 0.018900 Sb
Sb2d91 1.0 0.061000 0.061000 0.811000 Uiso 0.018900 Sb
Sb2d92 1.0 0.061000 0.394333 0.811000 Uiso 0.018900 Sb
Sb2d93 1.0 0.061000 0.727667 0.811000 Uiso 0.018900 Sb
Sb2d101 1.0 0.561000 0.227667 0.811000 Uiso 0.018900 Sb
Sb2d102 1.0 0.561000 0.561000 0.811000 Uiso 0.018900 Sb
Sb2d103 1.0 0.561000 0.894333 0.811000 Uiso 0.018900 Sb
Sb2d111 1.0 0.061000 0.939000 0.311000 Uiso 0.018900 Sb
Sb2d112 1.0 0.061000 0.272333 0.311000 Uiso 0.018900 Sb
Sb2d113 1.0 0.061000 0.605667 0.311000 Uiso 0.018900 Sb
Sb2d121 1.0 0.561000 0.105667 0.311000 Uiso 0.018900 Sb
Sb2d122 1.0 0.561000 0.439000 0.311000 Uiso 0.018900 Sb
Sb2d123 1.0 0.561000 0.772333 0.311000 Uiso 0.018900 Sb
Sb2e11 1.0 0.788750 0.999983 0.855600 Uiso 0.018900 Sb
Zn2e12 1.0 0.788750 0.333317 0.855600 Uiso 0.018900 Zn
Sb2e13 1.0 0.788750 0.666650 0.855600 Uiso 0.018900 Sb
Sb2e21 1.0 0.288750 0.166650 0.855600 Uiso 0.018900 Sb
Sb2e22 1.0 0.288750 0.499983 0.855600 Uiso 0.018900 Sb
Zn2e23 1.0 0.288750 0.833317 0.855600 Uiso 0.018900 Zn
Sb2e31 1.0 0.211250 0.000017 0.644400 Uiso 0.018900 Sb
Sb2e32 1.0 0.211250 0.333350 0.644400 Uiso 0.018900 Sb
Zn2e33 1.0 0.211250 0.666683 0.644400 Uiso 0.018900 Zn
Zn2e41 1.0 0.711250 0.166683 0.644400 Uiso 0.018900 Zn
Sb2e42 1.0 0.711250 0.500017 0.644400 Uiso 0.018900 Sb
Sb2e43 1.0 0.711250 0.833350 0.644400 Uiso 0.018900 Sb
Sb2e51 1.0 0.105650 0.105617 0.355600 Uiso 0.018900 Sb
Zn2e52 1.0 0.105650 0.438950 0.355600 Uiso 0.018900 Zn
Zn2e53 1.0 0.105650 0.772283 0.355600 Uiso 0.018900 Zn
Zn2e61 1.0 0.605650 0.272283 0.355600 Uiso 0.018900 Zn
Sb2e62 1.0 0.605650 0.605617 0.355600 Uiso 0.018900 Sb
Sb2e63 1.0 0.605650 0.938950 0.355600 Uiso 0.018900 Sb
Sb2e71 1.0 0.105650 0.894383 0.855600 Uiso 0.018900 Sb
Zn2e72 1.0 0.105650 0.227717 0.855600 Uiso 0.018900 Zn
Sb2e73 1.0 0.105650 0.561050 0.855600 Uiso 0.018900 Sb
Sb2e81 1.0 0.605650 0.061050 0.855600 Uiso 0.018900 Sb
Sb2e82 1.0 0.605650 0.394383 0.855600 Uiso 0.018900 Sb
Zn2e83 1.0 0.605650 0.727717 0.855600 Uiso 0.018900 Zn
Sb2e91 1.0 0.105600 0.105633 0.855600 Uiso 0.018900 Sb
Zn2e92 1.0 0.105600 0.438967 0.855600 Uiso 0.018900 Zn
Sb2e93 1.0 0.105600 0.772300 0.855600 Uiso 0.018900 Sb
Sb2e101 1.0 0.605600 0.272300 0.855600 Uiso 0.018900 Sb
Sb2e102 1.0 0.605600 0.605633 0.855600 Uiso 0.018900 Sb
Zn2e103 1.0 0.605600 0.938967 0.855600 Uiso 0.018900 Zn
Sb2e111 1.0 0.105600 0.894367 0.355600 Uiso 0.018900 Sb
Sb2e112 1.0 0.105600 0.227700 0.355600 Uiso 0.018900 Sb
Zn2e113 1.0 0.105600 0.561033 0.355600 Uiso 0.018900 Zn
Zn2e121 1.0 0.605600 0.061033 0.355600 Uiso 0.018900 Zn
Sb2e122 1.0 0.605600 0.394367 0.355600 Uiso 0.018900 Sb
Sb2e123 1.0 0.605600 0.727700 0.355600 Uiso 0.018900 Sb
Zn2f11 1.0 0.272250 0.938950 0.522300 Uiso 0.018900 Zn
Sb2f12 1.0 0.272250 0.272283 0.522300 Uiso 0.018900 Sb
Sb2f13 1.0 0.272250 0.605617 0.522300 Uiso 0.018900 Sb
Sb2f21 1.0 0.772250 0.105617 0.522300 Uiso 0.018900 Sb
Zn2f22 1.0 0.772250 0.438950 0.522300 Uiso 0.018900 Zn
Sb2f23 1.0 0.772250 0.772283 0.522300 Uiso 0.018900 Sb
Sb2f31 1.0 0.727750 0.061050 0.977700 Uiso 0.018900 Sb
Sb2f32 1.0 0.727750 0.394383 0.977700 Uiso 0.018900 Sb
Sb2f33 1.0 0.727750 0.727717 0.977700 Uiso 0.018900 Sb
Sb2f41 1.0 0.227750 0.227717 0.977700 Uiso 0.018900 Sb
Sb2f42 1.0 0.227750 0.561050 0.977700 Uiso 0.018900 Sb
Sb2f43 1.0 0.227750 0.894383 0.977700 Uiso 0.018900 Sb
Sb2f51 1.0 0.955450 0.833350 0.022300 Uiso 0.018900 Sb
Sb2f52 1.0 0.955450 0.166683 0.022300 Uiso 0.018900 Sb
Sb2f53 1.0 0.955450 0.500017 0.022300 Uiso 0.018900 Sb
Sb2f61 1.0 0.455450 0.000017 0.022300 Uiso 0.018900 Sb
Zn2f62 1.0 0.455450 0.333350 0.022300 Uiso 0.018900 Zn
Sb2f63 1.0 0.455450 0.666683 0.022300 Uiso 0.018900 Sb
Zn2f71 1.0 0.955450 0.166650 0.522300 Uiso 0.018900 Zn
Sb2f72 1.0 0.955450 0.499983 0.522300 Uiso 0.018900 Sb
Sb2f73 1.0 0.955450 0.833317 0.522300 Uiso 0.018900 Sb
Sb2f81 1.0 0.455450 0.333317 0.522300 Uiso 0.018900 Sb
Sb2f82 1.0 0.455450 0.666650 0.522300 Uiso 0.018900 Sb
Sb2f83 1.0 0.455450 0.999983 0.522300 Uiso 0.018900 Sb
Sb2f91 1.0 0.772300 0.894400 0.522300 Uiso 0.018900 Sb
Sb2f92 1.0 0.772300 0.227733 0.522300 Uiso 0.018900 Sb
Sb2f93 1.0 0.772300 0.561067 0.522300 Uiso 0.018900 Sb
Sb2f101 1.0 0.272300 0.061067 0.522300 Uiso 0.018900 Sb
Zn2f102 1.0 0.272300 0.394400 0.522300 Uiso 0.018900 Zn
Sb2f103 1.0 0.272300 0.727733 0.522300 Uiso 0.018900 Sb
Zn2f111 1.0 0.772300 0.105600 0.022300 Uiso 0.018900 Zn
Sb2f112 1.0 0.772300 0.438933 0.022300 Uiso 0.018900 Sb
Sb2f113 1.0 0.772300 0.772267 0.022300 Uiso 0.018900 Sb
Sb2f121 1.0 0.272300 0.272267 0.022300 Uiso 0.018900 Sb
Zn2f122 1.0 0.272300 0.605600 0.022300 Uiso 0.018900 Zn
Sb2f123 1.0 0.272300 0.938933 0.022300 Uiso 0.018900 Sb
Sb3a11 1.0 0.084400 0.019567 0.893100 Uiso 0.018900 Sb
Sb3a12 1.0 0.084400 0.352900 0.893100 Uiso 0.018900 Sb
Zn3a13 1.0 0.084400 0.686233 0.893100 Uiso 0.018900 Zn
Zn3a21 1.0 0.584400 0.186233 0.893100 Uiso 0.018900 Zn
Sb3a22 1.0 0.584400 0.519567 0.893100 Uiso 0.018900 Sb
Sb3a23 1.0 0.584400 0.852900 0.893100 Uiso 0.018900 Sb
Sb3a31 1.0 0.915600 0.980433 0.606900 Uiso 0.018900 Sb
Zn3a32 1.0 0.915600 0.313767 0.606900 Uiso 0.018900 Zn
Sb3a33 1.0 0.915600 0.647100 0.606900 Uiso 0.018900 Sb
Sb3a41 1.0 0.415600 0.147100 0.606900 Uiso 0.018900 Sb
Zn3a42 1.0 0.415600 0.480433 0.606900 Uiso 0.018900 Zn
Zn3a43 1.0 0.415600 0.813767 0.606900 Uiso 0.018900 Zn
Sb3a51 1.0 0.928450 0.967583 0.393100 Uiso 0.018900 Sb
Zn3a52 1.0 0.928450 0.300917 0.393100 Uiso 0.018900 Zn
Sb3a53 1.0 0.928450 0.634250 0.393100 Uiso 0.018900 Sb
Sb3a61 1.0 0.428450 0.134250 0.393100 Uiso 0.018900 Sb
Zn3a62 1.0 0.428450 0.467583 0.393100 Uiso 0.018900 Zn
Zn3a63 1.0 0.428450 0.800917 0.393100 Uiso 0.018900 Zn
Sb3a71 1.0 0.928450 0.032417 0.893100 Uiso 0.018900 Sb
Sb3a72 1.0 0.928450 0.365750 0.893100 Uiso 0.018900 Sb
Zn3a73 1.0 0.928450 0.699083 0.893100 Uiso 0.018900 Zn
Zn3a81 1.0 0.428450 0.199083 0.893100 Uiso 0.018900 Zn
Sb3a82 1.0 0.428450 0.532417 0.893100 Uiso 0.018900 Sb
Sb3a83 1.0 0.428450 0.865750 0.893100 Uiso 0.018900 Sb
Sb3a91 1.0 0.987150 0.948017 0.893100 Uiso 0.018900 Sb
Sb3a92 1.0 0.987150 0.281350 0.893100 Uiso 0.018900 Sb
Zn3a93 1.0 0.987150 0.614683 0.893100 Uiso 0.018900 Zn
Zn3a101 1.0 0.487150 0.114683 0.893100 Uiso 0.018900 Zn
Sb3a102 1.0 0.487150 0.448017 0.893100 Uiso 0.018900 Sb
Sb3a103 1.0 0.487150 0.781350 0.893100 Uiso 0.018900 Sb
Zn3a111 1.0 0.987150 0.051983 0.393100 Uiso 0.018900 Zn
Zn3a112 1.0 0.987150 0.385317 0.393100 Uiso 0.018900 Zn
Sb3a113 1.0 0.987150 0.718650 0.393100 Uiso 0.018900 Sb
Sb3a121 1.0 0.487150 0.218650 0.393100 Uiso 0.018900 Sb
Zn3a122 1.0 0.487150 0.551983 0.393100 Uiso 0.018900 Zn
Zn3a123 1.0 0.487150 0.885317 0.393100 Uiso 0.018900 Zn
Zn3b11 1.0 0.738200 0.032433 0.773500 Uiso 0.018900 Zn
Sb3b12 1.0 0.738200 0.365767 0.773500 Uiso 0.018900 Sb
Zn3b13 1.0 0.738200 0.699100 0.773500 Uiso 0.018900 Zn
Zn3b21 1.0 0.238200 0.199100 0.773500 Uiso 0.018900 Zn
Zn3b22 1.0 0.238200 0.532433 0.773500 Uiso 0.018900 Zn
Sb3b23 1.0 0.238200 0.865767 0.773500 Uiso 0.018900 Sb
Zn3b31 1.0 0.261800 0.967567 0.726500 Uiso 0.018900 Zn
Zn3b32 1.0 0.261800 0.300900 0.726500 Uiso 0.018900 Zn
Sb3b33 1.0 0.261800 0.634233 0.726500 Uiso 0.018900 Sb
Sb3b41 1.0 0.761800 0.134233 0.726500 Uiso 0.018900 Sb
Zn3b42 1.0 0.761800 0.467567 0.726500 Uiso 0.018900 Zn
Zn3b43 1.0 0.761800 0.800900 0.726500 Uiso 0.018900 Zn
Sb3b51 1.0 0.082250 0.147117 0.273500 Uiso 0.018900 Sb
Zn3b52 1.0 0.082250 0.480450 0.273500 Uiso 0.018900 Zn
Sb3b53 1.0 0.082250 0.813783 0.273500 Uiso 0.018900 Sb
Sb3b61 1.0 0.582250 0.313783 0.273500 Uiso 0.018900 Sb
Zn3b62 1.0 0.582250 0.647117 0.273500 Uiso 0.018900 Zn
Zn3b63 1.0 0.582250 0.980450 0.273500 Uiso 0.018900 Zn
Zn3b71 1.0 0.082250 0.852883 0.773500 Uiso 0.018900 Zn
Sb3b72 1.0 0.082250 0.186217 0.773500 Uiso 0.018900 Sb
Zn3b73 1.0 0.082250 0.519550 0.773500 Uiso 0.018900 Zn
Zn3b81 1.0 0.582250 0.019550 0.773500 Uiso 0.018900 Zn
Sb3b82 1.0 0.582250 0.352883 0.773500 Uiso 0.018900 Sb
Sb3b83 1.0 0.582250 0.686217 0.773500 Uiso 0.018900 Sb
Zn3b91 1.0 0.179550 0.114683 0.773500 Uiso 0.018900 Zn
Sb3b92 1.0 0.179550 0.448017 0.773500 Uiso 0.018900 Sb
Zn3b93 1.0 0.179550 0.781350 0.773500 Uiso 0.018900 Zn
Zn3b101 1.0 0.679550 0.281350 0.773500 Uiso 0.018900 Zn
Zn3b102 1.0 0.679550 0.614683 0.773500 Uiso 0.018900 Zn
Sb3b103 1.0 0.679550 0.948017 0.773500 Uiso 0.018900 Sb
Zn3b111 1.0 0.179550 0.885317 0.273500 Uiso 0.018900 Zn
Zn3b112 1.0 0.179550 0.218650 0.273500 Uiso 0.018900 Zn
Sb3b113 1.0 0.179550 0.551983 0.273500 Uiso 0.018900 Sb
Sb3b121 1.0 0.679550 0.051983 0.273500 Uiso 0.018900 Sb
Zn3b122 1.0 0.679550 0.385317 0.273500 Uiso 0.018900 Zn
Zn3b123 1.0 0.679550 0.718650 0.273500 Uiso 0.018900 Zn
Zn3c11 1.0 0.751100 0.019567 0.559800 Uiso 0.018900 Zn
Sb3c12 1.0 0.751100 0.352900 0.559800 Uiso 0.018900 Sb
Zn3c13 1.0 0.751100 0.686233 0.559800 Uiso 0.018900 Zn
Zn3c21 1.0 0.251100 0.186233 0.559800 Uiso 0.018900 Zn
Zn3c22 1.0 0.251100 0.519567 0.559800 Uiso 0.018900 Zn
Sb3c23 1.0 0.251100 0.852900 0.559800 Uiso 0.018900 Sb
Zn3c31 1.0 0.248900 0.980433 0.940200 Uiso 0.018900 Zn
Zn3c32 1.0 0.248900 0.313767 0.940200 Uiso 0.018900 Zn
Sb3c33 1.0 0.248900 0.647100 0.940200 Uiso 0.018900 Sb
Sb3c41 1.0 0.748900 0.147100 0.940200 Uiso 0.018900 Sb
Zn3c42 1.0 0.748900 0.480433 0.940200 Uiso 0.018900 Zn
Zn3c43 1.0 0.748900 0.813767 0.940200 Uiso 0.018900 Zn
Zn3c51 1.0 0.095100 0.134233 0.059800 Uiso 0.018900 Zn
Zn3c52 1.0 0.095100 0.467567 0.059800 Uiso 0.018900 Zn
Sb3c53 1.0 0.095100 0.800900 0.059800 Uiso 0.018900 Sb
Sb3c61 1.0 0.595100 0.300900 0.059800 Uiso 0.018900 Sb
Zn3c62 1.0 0.595100 0.634233 0.059800 Uiso 0.018900 Zn
Zn3c63 1.0 0.595100 0.967567 0.059800 Uiso 0.018900 Zn
Zn3c71 1.0 0.095100 0.865767 0.559800 Uiso 0.018900 Zn
Sb3c72 1.0 0.095100 0.199100 0.559800 Uiso 0.018900 Sb
Zn3c73 1.0 0.095100 0.532433 0.559800 Uiso 0.018900 Zn
Zn3c81 1.0 0.595100 0.032433 0.559800 Uiso 0.018900 Zn
Zn3c82 1.0 0.595100 0.365767 0.559800 Uiso 0.018900 Zn
Zn3c83 1.0 0.595100 0.699100 0.559800 Uiso 0.018900 Zn
Zn3c91 1.0 0.153800 0.114667 0.559800 Uiso 0.018900 Zn
Sb3c92 1.0 0.153800 0.448000 0.559800 Uiso 0.018900 Sb
Zn3c93 1.0 0.153800 0.781333 0.559800 Uiso 0.018900 Zn
Zn3c101 1.0 0.653800 0.281333 0.559800 Uiso 0.018900 Zn
Zn3c102 1.0 0.653800 0.614667 0.559800 Uiso 0.018900 Zn
Sb3c103 1.0 0.653800 0.948000 0.559800 Uiso 0.018900 Sb
Zn3c111 1.0 0.153800 0.885333 0.059800 Uiso 0.018900 Zn
Zn3c112 1.0 0.153800 0.218667 0.059800 Uiso 0.018900 Zn
Sb3c113 1.0 0.153800 0.552000 0.059800 Uiso 0.018900 Sb
Sb3c121 1.0 0.653800 0.052000 0.059800 Uiso 0.018900 Sb
Zn3c122 1.0 0.653800 0.385333 0.059800 Uiso 0.018900 Zn
Zn3c123 1.0 0.653800 0.718667 0.059800 Uiso 0.018900 Zn
Zn3d11 1.0 0.123550 0.980417 0.814800 Uiso 0.018900 Zn
Zn3d12 1.0 0.123550 0.313750 0.814800 Uiso 0.018900 Zn
Zn3d13 1.0 0.123550 0.647083 0.814800 Uiso 0.018900 Zn
Zn3d21 1.0 0.623550 0.147083 0.814800 Uiso 0.018900 Zn
Zn3d22 1.0 0.623550 0.480417 0.814800 Uiso 0.018900 Zn
Zn3d23 1.0 0.623550 0.813750 0.814800 Uiso 0.018900 Zn
Zn3d31 1.0 0.876450 0.019583 0.685200 Uiso 0.018900 Zn
Sb3d32 1.0 0.876450 0.352917 0.685200 Uiso 0.018900 Sb
Zn3d33 1.0 0.876450 0.686250 0.685200 Uiso 0.018900 Zn
Zn3d41 1.0 0.376450 0.186250 0.685200 Uiso 0.018900 Zn
Zn3d42 1.0 0.376450 0.519583 0.685200 Uiso 0.018900 Zn
Zn3d43 1.0 0.376450 0.852917 0.685200 Uiso 0.018900 Zn
Zn3d51 1.0 0.967600 0.928433 0.314800 Uiso 0.018900 Zn
Sb3d52 1.0 0.967600 0.261767 0.314800 Uiso 0.018900 Sb
Zn3d53 1.0 0.967600 0.595100 0.314800 Uiso 0.018900 Zn
Zn3d61 1.0 0.467600 0.095100 0.314800 Uiso 0.018900 Zn
Zn3d62 1.0 0.467600 0.428433 0.314800 Uiso 0.018900 Zn
Zn3d63 1.0 0.467600 0.761767 0.314800 Uiso 0.018900 Zn
Zn3d71 1.0 0.967600 0.071567 0.814800 Uiso 0.018900 Zn
Zn3d72 1.0 0.967600 0.404900 0.814800 Uiso 0.018900 Zn
Zn3d73 1.0 0.967600 0.738233 0.814800 Uiso 0.018900 Zn
Zn3d81 1.0 0.467600 0.238233 0.814800 Uiso 0.018900 Zn
Zn3d82 1.0 0.467600 0.571567 0.814800 Uiso 0.018900 Zn
Zn3d83 1.0 0.467600 0.904900 0.814800 Uiso 0.018900 Zn
Zn3d91 1.0 0.908850 0.948017 0.814800 Uiso 0.018900 Zn
Zn3d92 1.0 0.908850 0.281350 0.814800 Uiso 0.018900 Zn
Sb3d93 1.0 0.908850 0.614683 0.814800 Uiso 0.018900 Sb
Zn3d101 1.0 0.408850 0.114683 0.814800 Uiso 0.018900 Zn
Zn3d102 1.0 0.408850 0.448017 0.814800 Uiso 0.018900 Zn
Zn3d103 1.0 0.408850 0.781350 0.814800 Uiso 0.018900 Zn
Zn3d111 1.0 0.908850 0.051983 0.314800 Uiso 0.018900 Zn
Sb3d112 1.0 0.908850 0.385317 0.314800 Uiso 0.018900 Sb
Zn3d113 1.0 0.908850 0.718650 0.314800 Uiso 0.018900 Zn
Zn3d121 1.0 0.408850 0.218650 0.314800 Uiso 0.018900 Zn
Zn3d122 1.0 0.408850 0.551983 0.314800 Uiso 0.018900 Zn
Sb3d123 1.0 0.408850 0.885317 0.314800 Uiso 0.018900 Sb
Zn3e11 1.0 0.757810 0.947997 0.851800 Uiso 0.018900 Zn
Sb3e12 1.0 0.757810 0.281330 0.851800 Uiso 0.018900 Sb
Sb3e13 1.0 0.757810 0.614663 0.851800 Uiso 0.018900 Sb
Sb3e21 1.0 0.257810 0.114663 0.851800 Uiso 0.018900 Sb
Zn3e22 1.0 0.257810 0.447997 0.851800 Uiso 0.018900 Zn
Sb3e23 1.0 0.257810 0.781330 0.851800 Uiso 0.018900 Sb
Zn3e31 1.0 0.242190 0.052003 0.648200 Uiso 0.018900 Zn
Sb3e32 1.0 0.242190 0.385337 0.648200 Uiso 0.018900 Sb
Sb3e33 1.0 0.242190 0.718670 0.648200 Uiso 0.018900 Sb
Sb3e41 1.0 0.742190 0.218670 0.648200 Uiso 0.018900 Sb
Zn3e42 1.0 0.742190 0.552003 0.648200 Uiso 0.018900 Zn
Sb3e43 1.0 0.742190 0.885337 0.648200 Uiso 0.018900 Sb
Zn3e51 1.0 0.199100 0.095093 0.351800 Uiso 0.018900 Zn
Sb3e52 1.0 0.199100 0.428427 0.351800 Uiso 0.018900 Sb
Sb3e53 1.0 0.199100 0.761760 0.351800 Uiso 0.018900 Sb
Sb3e61 1.0 0.699100 0.261760 0.351800 Uiso 0.018900 Sb
Zn3e62 1.0 0.699100 0.595093 0.351800 Uiso 0.018900 Zn
Sb3e63 1.0 0.699100 0.928427 0.351800 Uiso 0.018900 Sb
Zn3e71 1.0 0.199100 0.904907 0.851800 Uiso 0.018900 Zn
Sb3e72 1.0 0.199100 0.238240 0.851800 Uiso 0.018900 Sb
Zn3e73 1.0 0.199100 0.571573 0.851800 Uiso 0.018900 Zn
Sb3e81 1.0 0.699100 0.071573 0.851800 Uiso 0.018900 Sb
Zn3e82 1.0 0.699100 0.404907 0.851800 Uiso 0.018900 Zn
Sb3e83 1.0 0.699100 0.738240 0.851800 Uiso 0.018900 Sb
Zn3e91 1.0 0.043090 0.147097 0.851800 Uiso 0.018900 Zn
Sb3e92 1.0 0.043090 0.480430 0.851800 Uiso 0.018900 Sb
Zn3e93 1.0 0.043090 0.813763 0.851800 Uiso 0.018900 Zn
Sb3e101 1.0 0.543090 0.313763 0.851800 Uiso 0.018900 Sb
Zn3e102 1.0 0.543090 0.647097 0.851800 Uiso 0.018900 Zn
Sb3e103 1.0 0.543090 0.980430 0.851800 Uiso 0.018900 Sb
Zn3e111 1.0 0.043090 0.852903 0.351800 Uiso 0.018900 Zn
Sb3e112 1.0 0.043090 0.186237 0.351800 Uiso 0.018900 Sb
Sb3e113 1.0 0.043090 0.519570 0.351800 Uiso 0.018900 Sb
Sb3e121 1.0 0.543090 0.019570 0.351800 Uiso 0.018900 Sb
Zn3e122 1.0 0.543090 0.352903 0.351800 Uiso 0.018900 Zn
Zn3e123 1.0 0.543090 0.686237 0.351800 Uiso 0.018900 Zn
Sb3f11 1.0 0.209750 0.980450 0.518400 Uiso 0.018900 Sb
Zn3f12 1.0 0.209750 0.313783 0.518400 Uiso 0.018900 Zn
Sb3f13 1.0 0.209750 0.647117 0.518400 Uiso 0.018900 Sb
Sb3f21 1.0 0.709750 0.147117 0.518400 Uiso 0.018900 Sb
Sb3f22 1.0 0.709750 0.480450 0.518400 Uiso 0.018900 Sb
Zn3f23 1.0 0.709750 0.813783 0.518400 Uiso 0.018900 Zn
Sb3f31 1.0 0.790250 0.019550 0.981600 Uiso 0.018900 Sb
Sb3f32 1.0 0.790250 0.352883 0.981600 Uiso 0.018900 Sb
Zn3f33 1.0 0.790250 0.686217 0.981600 Uiso 0.018900 Zn
Zn3f41 1.0 0.290250 0.186217 0.981600 Uiso 0.018900 Zn
Sb3f42 1.0 0.290250 0.519550 0.981600 Uiso 0.018900 Sb
Sb3f43 1.0 0.290250 0.852883 0.981600 Uiso 0.018900 Sb
Sb3f51 1.0 0.924450 0.885350 0.018400 Uiso 0.018900 Sb
Sb3f52 1.0 0.924450 0.218683 0.018400 Uiso 0.018900 Sb
Zn3f53 1.0 0.924450 0.552017 0.018400 Uiso 0.018900 Zn
Zn3f61 1.0 0.424450 0.052017 0.018400 Uiso 0.018900 Zn
Sb3f62 1.0 0.424450 0.385350 0.018400 Uiso 0.018900 Sb
Sb3f63 1.0 0.424450 0.718683 0.018400 Uiso 0.018900 Sb
Sb3f71 1.0 0.924450 0.114650 0.518400 Uiso 0.018900 Sb
Zn3f72 1.0 0.924450 0.447983 0.518400 Uiso 0.018900 Zn
Sb3f73 1.0 0.924450 0.781317 0.518400 Uiso 0.018900 Sb
Sb3f81 1.0 0.424450 0.281317 0.518400 Uiso 0.018900 Sb
Sb3f82 1.0 0.424450 0.614650 0.518400 Uiso 0.018900 Sb
Zn3f83 1.0 0.424450 0.947983 0.518400 Uiso 0.018900 Zn
Sb3f91 1.0 0.865800 0.904900 0.518400 Uiso 0.018900 Sb
Zn3f92 1.0 0.865800 0.238233 0.518400 Uiso 0.018900 Zn
Sb3f93 1.0 0.865800 0.571567 0.518400 Uiso 0.018900 Sb
Sb3f101 1.0 0.365800 0.071567 0.518400 Uiso 0.018900 Sb
Sb3f102 1.0 0.365800 0.404900 0.518400 Uiso 0.018900 Sb
Zn3f103 1.0 0.365800 0.738233 0.518400 Uiso 0.018900 Zn
Sb3f111 1.0 0.865800 0.095100 0.018400 Uiso 0.018900 Sb
Sb3f112 1.0 0.865800 0.428433 0.018400 Uiso 0.018900 Sb
Zn3f113 1.0 0.865800 0.761767 0.018400 Uiso 0.018900 Zn
Zn3f121 1.0 0.365800 0.261767 0.018400 Uiso 0.018900 Zn
Sb3f122 1.0 0.365800 0.595100 0.018400 Uiso 0.018900 Sb
Sb3f123 1.0 0.365800 0.928433 0.018400 Uiso 0.018900 Sb

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BOB_569_CsZnCdSb11prim_0m
_database_code_depnum_ccdc_archive 'CCDC 2015863'
loop_
_audit_author_name
_audit_author_address
'Bryan Owens-Baird'
;Iowa State University
United States of America
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cd9 Cs8 Sb28 Zn9'
_chemical_formula_weight         6072.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_H-M_alt        'P m -3 n'
_space_group_name_Hall           '-P 4n 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   11.9595(7)
_cell_length_b                   11.9595(7)
_cell_length_c                   11.9595(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1710.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10760
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      30.40

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    5.895
_exptl_crystal_F_000             2570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .05
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .05
_exptl_absorpt_coefficient_mu    20.845
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4875
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Micro-source
_diffrn_measurement_device_type  'Bruker Photon100 CMOS'
_diffrn_measurement_method       'profile scans from /w and /p scans'
_diffrn_reflns_number            10760
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.408
_diffrn_reflns_theta_max         30.456
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             498
_reflns_number_gt                401
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 (2016.9) (Bruker, 2016)'
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          none
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+15.8390P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         498
_refine_ls_number_parameters     24
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0451
_refine_ls_wR_factor_gt          0.0421
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.0000 0.0000 0.0000 0.0068(3) Uani 1 24 d S T P . .
Cs2 Cs 0.5000 0.2500 0.0000 0.0180(3) Uani 1 8 d S T P . .
Sb3 Sb 0.5000 0.0000 0.2500 0.0102(4) Uani 0.43(6) 8 d S T P . .
Zn3 Zn 0.5000 0.0000 0.2500 0.0102(4) Uani 0.16(3) 8 d S T P . .
Cd3 Cd 0.5000 0.0000 0.2500 0.0102(4) Uani 0.41(7) 8 d S T P . .
Sb4 Sb 0.18294(3) 0.18294(3) 0.18294(3) 0.0079(2) Uani 0.83(3) 3 d S T P . .
Zn4 Zn 0.18294(3) 0.18294(3) 0.18294(3) 0.0079(2) Uani 0.12(2) 3 d S T P . .
Cd4 Cd 0.18294(3) 0.18294(3) 0.18294(3) 0.0079(2) Uani 0.05(3) 3 d S T P . .
Sb5 Sb 0.31204(5) 0.0000 0.11669(5) 0.00880(18) Uani 0.51(2) 2 d S T P . .
Zn5 Zn 0.31204(5) 0.0000 0.11669(5) 0.00880(18) Uani 0.256(16) 2 d S T P . .
Cd5 Cd 0.31204(5) 0.0000 0.11669(5) 0.00880(18) Uani 0.24(2) 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Sb4 3.7894(7) . ?
Cs1 Cd4 3.7895(7) 25 ?
Cs1 Zn4 3.7895(7) 25 ?
Cs1 Sb4 3.7895(7) 25 ?
Cs1 Cd4 3.7895(7) 28 ?
Cs1 Cd4 3.7895(7) 4 ?
Cs1 Sb4 3.7895(7) 2 ?
Cs1 Sb4 3.7895(7) 26 ?
Cs1 Sb4 3.7895(7) 3 ?
Cs1 Sb4 3.7895(7) 27 ?
Cs2 Sb5 3.9925(5) . ?
Cs2 Cd5 3.9925(5) 21 ?
Cs2 Zn5 3.9925(5) 21 ?
Cs2 Sb5 3.9925(5) 21 ?
Cs2 Cd5 3.9925(5) 26 ?
Cs2 Zn5 3.9925(5) 26 ?
Cs2 Sb5 3.9925(5) 26 ?
Cs2 Cd5 3.9925(5) 46_666 ?
Cs2 Zn5 3.9925(5) 46_666 ?
Cs2 Sb5 3.9925(5) 46_666 ?
Sb3 Sb5 2.7559(7) . ?
Sb3 Cd5 2.7559(7) 14 ?
Sb3 Zn5 2.7559(7) 14 ?
Sb3 Sb5 2.7559(7) 14 ?
Sb3 Cd5 2.7559(7) 13_545 ?
Sb3 Cd5 2.7559(7) 2_655 ?
Sb3 Sb5 2.7559(7) 2_655 ?
Sb3 Sb5 2.7559(7) 13_545 ?
Sb3 Zn5 2.7559(7) 13_545 ?
Sb3 Zn5 2.7559(7) 2_655 ?
Sb4 Cd4 2.7783(13) 14 ?
Sb4 Zn4 2.7783(13) 14 ?
Sb4 Sb4 2.7783(13) 14 ?
Sb4 Cd5 2.7925(5) 9 ?
Sb4 Cd5 2.7925(5) 5 ?
Sb4 Zn5 2.7925(5) 9 ?
Sb4 Zn5 2.7925(5) 5 ?
Sb4 Sb5 2.7925(5) 9 ?
Sb4 Sb5 2.7925(5) 5 ?
Sb4 Sb5 2.7925(5) . ?
Sb5 Cd5 2.7912(13) 26 ?
Sb5 Zn5 2.7912(13) 26 ?
Sb5 Sb5 2.7912(13) 26 ?
Sb5 Cd4 2.7925(5) 27 ?
Sb5 Sb4 2.7925(5) 27 ?
Sb5 Zn4 2.7925(5) 27 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sb4 Cs1 Cd4 180.0 . 25 ?
Sb4 Cs1 Zn4 180.0 . 25 ?
Cd4 Cs1 Zn4 0.000(19) 25 25 ?
Sb4 Cs1 Sb4 180.000(19) . 25 ?
Cd4 Cs1 Sb4 0.0 25 25 ?
Zn4 Cs1 Sb4 0.0 25 25 ?
Sb4 Cs1 Cd4 70.5 . 28 ?
Cd4 Cs1 Cd4 109.5 25 28 ?
Zn4 Cs1 Cd4 109.5 25 28 ?
Sb4 Cs1 Cd4 109.5 25 28 ?
Sb4 Cs1 Cd4 109.5 . 4 ?
Cd4 Cs1 Cd4 70.5 25 4 ?
Zn4 Cs1 Cd4 70.5 25 4 ?
Sb4 Cs1 Cd4 70.5 25 4 ?
Cd4 Cs1 Cd4 180.000(19) 28 4 ?
Sb4 Cs1 Sb4 109.5 . 2 ?
Cd4 Cs1 Sb4 70.5 25 2 ?
Zn4 Cs1 Sb4 70.5 25 2 ?
Sb4 Cs1 Sb4 70.5 25 2 ?
Cd4 Cs1 Sb4 70.5 28 2 ?
Cd4 Cs1 Sb4 109.5 4 2 ?
Sb4 Cs1 Sb4 70.5 . 26 ?
Cd4 Cs1 Sb4 109.5 25 26 ?
Zn4 Cs1 Sb4 109.5 25 26 ?
Sb4 Cs1 Sb4 109.5 25 26 ?
Cd4 Cs1 Sb4 109.5 28 26 ?
Cd4 Cs1 Sb4 70.5 4 26 ?
Sb4 Cs1 Sb4 180.000(19) 2 26 ?
Sb4 Cs1 Sb4 109.5 . 3 ?
Cd4 Cs1 Sb4 70.5 25 3 ?
Zn4 Cs1 Sb4 70.5 25 3 ?
Sb4 Cs1 Sb4 70.5 25 3 ?
Cd4 Cs1 Sb4 70.5 28 3 ?
Cd4 Cs1 Sb4 109.5 4 3 ?
Sb4 Cs1 Sb4 109.5 2 3 ?
Sb4 Cs1 Sb4 70.5 26 3 ?
Sb4 Cs1 Sb4 70.5 . 27 ?
Cd4 Cs1 Sb4 109.5 25 27 ?
Zn4 Cs1 Sb4 109.5 25 27 ?
Sb4 Cs1 Sb4 109.5 25 27 ?
Cd4 Cs1 Sb4 109.5 28 27 ?
Cd4 Cs1 Sb4 70.5 4 27 ?
Sb4 Cs1 Sb4 70.5 2 27 ?
Sb4 Cs1 Sb4 109.5 26 27 ?
Sb4 Cs1 Sb4 180.00(3) 3 27 ?
Sb5 Cs2 Cd5 124.1 . 21 ?
Sb5 Cs2 Zn5 124.1 . 21 ?
Cd5 Cs2 Zn5 0.00(2) 21 21 ?
Sb5 Cs2 Sb5 124.111(8) . 21 ?
Cd5 Cs2 Sb5 0.0 21 21 ?
Zn5 Cs2 Sb5 0.0 21 21 ?
Sb5 Cs2 Cd5 40.9 . 26 ?
Cd5 Cs2 Cd5 162.634(18) 21 26 ?
Zn5 Cs2 Cd5 162.634(18) 21 26 ?
Sb5 Cs2 Cd5 162.634(18) 21 26 ?
Sb5 Cs2 Zn5 40.9 . 26 ?
Cd5 Cs2 Zn5 162.634(18) 21 26 ?
Zn5 Cs2 Zn5 162.634(18) 21 26 ?
Sb5 Cs2 Zn5 162.634(18) 21 26 ?
Cd5 Cs2 Zn5 0.00(2) 26 26 ?
Sb5 Cs2 Sb5 40.919(18) . 26 ?
Cd5 Cs2 Sb5 162.6 21 26 ?
Zn5 Cs2 Sb5 162.6 21 26 ?
Sb5 Cs2 Sb5 162.634(18) 21 26 ?
Cd5 Cs2 Sb5 0.0 26 26 ?
Zn5 Cs2 Sb5 0.0 26 26 ?
Sb5 Cs2 Cd5 99.6 . 46_666 ?
Cd5 Cs2 Cd5 40.919(18) 21 46_666 ?
Zn5 Cs2 Cd5 40.919(18) 21 46_666 ?
Sb5 Cs2 Cd5 40.919(18) 21 46_666 ?
Cd5 Cs2 Cd5 124.111(8) 26 46_666 ?
Zn5 Cs2 Cd5 124.111(8) 26 46_666 ?
Sb5 Cs2 Cd5 124.111(8) 26 46_666 ?
Sb5 Cs2 Zn5 99.6 . 46_666 ?
Cd5 Cs2 Zn5 40.919(18) 21 46_666 ?
Zn5 Cs2 Zn5 40.919(18) 21 46_666 ?
Sb5 Cs2 Zn5 40.919(18) 21 46_666 ?
Cd5 Cs2 Zn5 124.111(8) 26 46_666 ?
Zn5 Cs2 Zn5 124.111(8) 26 46_666 ?
Sb5 Cs2 Zn5 124.111(8) 26 46_666 ?
Cd5 Cs2 Zn5 0.000(17) 46_666 46_666 ?
Sb5 Cs2 Sb5 99.624(14) . 46_666 ?
Cd5 Cs2 Sb5 40.9 21 46_666 ?
Zn5 Cs2 Sb5 40.9 21 46_666 ?
Sb5 Cs2 Sb5 40.919(18) 21 46_666 ?
Cd5 Cs2 Sb5 124.1 26 46_666 ?
Zn5 Cs2 Sb5 124.1 26 46_666 ?
Sb5 Cs2 Sb5 124.111(8) 26 46_666 ?
Cd5 Cs2 Sb5 0.0 46_666 46_666 ?
Zn5 Cs2 Sb5 0.0 46_666 46_666 ?
Sb5 Sb3 Cd5 109.6 . 14 ?
Sb5 Sb3 Zn5 109.6 . 14 ?
Cd5 Sb3 Zn5 0.00(2) 14 14 ?
Sb5 Sb3 Sb5 109.552(13) . 14 ?
Cd5 Sb3 Sb5 0.0 14 14 ?
Zn5 Sb3 Sb5 0.0 14 14 ?
Sb5 Sb3 Cd5 109.6 . 13_545 ?
Cd5 Sb3 Cd5 109.31(3) 14 13_545 ?
Zn5 Sb3 Cd5 109.31(3) 14 13_545 ?
Sb5 Sb3 Cd5 109.31(3) 14 13_545 ?
Sb5 Sb3 Cd5 109.3 . 2_655 ?
Cd5 Sb3 Cd5 109.552(13) 14 2_655 ?
Zn5 Sb3 Cd5 109.552(13) 14 2_655 ?
Sb5 Sb3 Cd5 109.552(13) 14 2_655 ?
Cd5 Sb3 Cd5 109.552(13) 13_545 2_655 ?
Sb5 Sb3 Sb5 109.31(3) . 2_655 ?
Cd5 Sb3 Sb5 109.6 14 2_655 ?
Zn5 Sb3 Sb5 109.6 14 2_655 ?
Sb5 Sb3 Sb5 109.552(13) 14 2_655 ?
Cd5 Sb3 Sb5 109.6 13_545 2_655 ?
Cd5 Sb3 Sb5 0.0 2_655 2_655 ?
Sb5 Sb3 Sb5 109.552(13) . 13_545 ?
Cd5 Sb3 Sb5 109.3 14 13_545 ?
Zn5 Sb3 Sb5 109.3 14 13_545 ?
Sb5 Sb3 Sb5 109.31(3) 14 13_545 ?
Cd5 Sb3 Sb5 0.0 13_545 13_545 ?
Cd5 Sb3 Sb5 109.6 2_655 13_545 ?
Sb5 Sb3 Sb5 109.552(13) 2_655 13_545 ?
Sb5 Sb3 Zn5 109.6 . 13_545 ?
Cd5 Sb3 Zn5 109.31(3) 14 13_545 ?
Zn5 Sb3 Zn5 109.31(3) 14 13_545 ?
Sb5 Sb3 Zn5 109.31(3) 14 13_545 ?
Cd5 Sb3 Zn5 0.000(15) 13_545 13_545 ?
Cd5 Sb3 Zn5 109.552(13) 2_655 13_545 ?
Sb5 Sb3 Zn5 109.552(13) 2_655 13_545 ?
Sb5 Sb3 Zn5 0.000(15) 13_545 13_545 ?
Sb5 Sb3 Zn5 109.3 . 2_655 ?
Cd5 Sb3 Zn5 109.552(13) 14 2_655 ?
Zn5 Sb3 Zn5 109.552(13) 14 2_655 ?
Sb5 Sb3 Zn5 109.552(13) 14 2_655 ?
Cd5 Sb3 Zn5 109.552(13) 13_545 2_655 ?
Cd5 Sb3 Zn5 0.00(3) 2_655 2_655 ?
Sb5 Sb3 Zn5 0.00(3) 2_655 2_655 ?
Sb5 Sb3 Zn5 109.552(13) 13_545 2_655 ?
Zn5 Sb3 Zn5 109.552(13) 13_545 2_655 ?
Cd4 Sb4 Zn4 0.00(3) 14 14 ?
Cd4 Sb4 Sb4 0.0 14 14 ?
Zn4 Sb4 Sb4 0.0 14 14 ?
Cd4 Sb4 Cd5 107.273(18) 14 9 ?
Zn4 Sb4 Cd5 107.273(18) 14 9 ?
Sb4 Sb4 Cd5 107.273(18) 14 9 ?
Cd4 Sb4 Cd5 107.273(18) 14 5 ?
Zn4 Sb4 Cd5 107.273(18) 14 5 ?
Sb4 Sb4 Cd5 107.273(18) 14 5 ?
Cd5 Sb4 Cd5 111.577(17) 9 5 ?
Cd4 Sb4 Zn5 107.273(18) 14 9 ?
Zn4 Sb4 Zn5 107.273(18) 14 9 ?
Sb4 Sb4 Zn5 107.273(18) 14 9 ?
Cd5 Sb4 Zn5 0.00(3) 9 9 ?
Cd5 Sb4 Zn5 111.577(17) 5 9 ?
Cd4 Sb4 Zn5 107.273(18) 14 5 ?
Zn4 Sb4 Zn5 107.273(18) 14 5 ?
Sb4 Sb4 Zn5 107.273(18) 14 5 ?
Cd5 Sb4 Zn5 111.577(17) 9 5 ?
Cd5 Sb4 Zn5 0.00(3) 5 5 ?
Zn5 Sb4 Zn5 111.577(17) 9 5 ?
Cd4 Sb4 Sb5 107.273(18) 14 9 ?
Zn4 Sb4 Sb5 107.273(18) 14 9 ?
Sb4 Sb4 Sb5 107.273(18) 14 9 ?
Cd5 Sb4 Sb5 0.0 9 9 ?
Cd5 Sb4 Sb5 111.6 5 9 ?
Zn5 Sb4 Sb5 0.0 9 9 ?
Zn5 Sb4 Sb5 111.6 5 9 ?
Cd4 Sb4 Sb5 107.273(18) 14 5 ?
Zn4 Sb4 Sb5 107.273(18) 14 5 ?
Sb4 Sb4 Sb5 107.273(18) 14 5 ?
Cd5 Sb4 Sb5 111.6 9 5 ?
Cd5 Sb4 Sb5 0.0 5 5 ?
Zn5 Sb4 Sb5 111.6 9 5 ?
Zn5 Sb4 Sb5 0.0 5 5 ?
Sb5 Sb4 Sb5 111.577(17) 9 5 ?
Cd4 Sb4 Sb5 107.272(18) 14 . ?
Zn4 Sb4 Sb5 107.272(18) 14 . ?
Sb4 Sb4 Sb5 107.272(18) 14 . ?
Cd5 Sb4 Sb5 111.6 9 . ?
Cd5 Sb4 Sb5 111.6 5 . ?
Zn5 Sb4 Sb5 111.6 9 . ?
Zn5 Sb4 Sb5 111.6 5 . ?
Sb5 Sb4 Sb5 111.577(17) 9 . ?
Sb5 Sb4 Sb5 111.577(17) 5 . ?
Sb3 Sb5 Cd5 125.346(13) . 26 ?
Sb3 Sb5 Zn5 125.346(13) . 26 ?
Cd5 Sb5 Zn5 0.00(3) 26 26 ?
Sb3 Sb5 Sb5 125.346(13) . 26 ?
Cd5 Sb5 Sb5 0.0 26 26 ?
Zn5 Sb5 Sb5 0.0 26 26 ?
Sb3 Sb5 Sb4 106.67(2) . . ?
Cd5 Sb5 Sb4 106.481(15) 26 . ?
Zn5 Sb5 Sb4 106.481(15) 26 . ?
Sb5 Sb5 Sb4 106.481(15) 26 . ?
Sb3 Sb5 Cd4 106.67(2) . 27 ?
Cd5 Sb5 Cd4 106.481(15) 26 27 ?
Zn5 Sb5 Cd4 106.481(15) 26 27 ?
Sb5 Sb5 Cd4 106.481(15) 26 27 ?
Sb4 Sb5 Cd4 103.2 . 27 ?
Sb3 Sb5 Sb4 106.67(2) . 27 ?
Cd5 Sb5 Sb4 106.481(15) 26 27 ?
Zn5 Sb5 Sb4 106.481(15) 26 27 ?
Sb5 Sb5 Sb4 106.481(15) 26 27 ?
Sb4 Sb5 Sb4 103.16(3) . 27 ?
Cd4 Sb5 Sb4 0.0 27 27 ?
Sb3 Sb5 Zn4 106.67(2) . 27 ?
Cd5 Sb5 Zn4 106.481(15) 26 27 ?
Zn5 Sb5 Zn4 106.481(15) 26 27 ?
Sb5 Sb5 Zn4 106.481(15) 26 27 ?
Sb4 Sb5 Zn4 103.2 . 27 ?
Cd4 Sb5 Zn4 0.000(3) 27 27 ?
Sb4 Sb5 Zn4 0.000(3) 27 27 ?

_refine_diff_density_max         1.215
_refine_diff_density_min         -1.579
_refine_diff_density_rms         0.270

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_Ia-3d
_database_code_depnum_ccdc_archive 'CCDC 2015864'
loop_
_audit_author_name
_audit_author_address
'Bryan Owens-Baird'
;Iowa State University
United States of America
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cd72 Cs32 Sb112'
_chemical_formula_weight         25981.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd 0.1253 1.2462 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.0159 1.5531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.2688 2.0330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_H-M_alt        'I a -3 d'
_space_group_name_Hall           '-I 4bd 2c 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'

_cell_length_a                   24.3160(5)
_cell_length_b                   24.3160(5)
_cell_length_c                   24.3160(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14377.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    10(2)
_cell_measurement_reflns_used    830760
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      21.42

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    6.002
_exptl_crystal_F_000             21856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    6.391
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_correction_T_max  0.6931
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_diffrn_ambient_temperature      10(2)
_diffrn_radiation_wavelength     0.24797
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'profile scans from /w and /p scans'
_diffrn_reflns_number            830760
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         1.093
_diffrn_reflns_theta_max         15.988
_diffrn_reflns_theta_full        8.556
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6898
_reflns_number_gt                6344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 (2016.9) (Bruker, 2016)'
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          none
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+76.5422P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6898
_refine_ls_number_parameters     52
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0120
_refine_ls_wR_factor_ref         0.0302
_refine_ls_wR_factor_gt          0.0265
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_restrained_S_all      1.272
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.0000 0.0000 0.0000 0.00337(2) Uani 0.9747(10) 6 d S T P . .
Cs2 Cs -0.25257(4) 0.00257(4) 0.3750 0.00613(7) Uani 0.790(8) 2 d S T P . .
Cs22 Cs 0.12321(7) 0.74933(5) 0.00623(11) 0.00613(7) Uani 0.105(4) 1 d . . P .
.
Sb1 Sb -0.1250 0.0000 0.2500 0.00238(1) Uani 1 4 d S T P . .
Cd2 Cd 0.1250 0.0000 0.2500 0.00317(1) Uani 1 4 d S T P . .
Sb3 Sb -0.09298(2) 0.08949(2) -0.09259(2) 0.00245(1) Uani 1 1 d . . . . .
Sb4 Sb 0.05666(2) -0.00027(2) 0.15585(2) 0.00250(1) Uani 1 1 d . . . . .
Cd5 Cd -0.06087(2) -0.00190(2) 0.15619(2) 0.00327(1) Uani 1 1 d . . . . .
Sb61 Sb 0.08794(7) 0.08794(7) 0.08794(7) 0.00378(5) Uani 0.2223(12) 3 d S T P .
.
Sb62 Sb 0.0803(2) 0.0803(2) 0.0803(2) 0.00378(5) Uani 0.0253(10) 3 d S T P . .
Cd63 Cd 0.09147(2) 0.09147(2) 0.09147(2) 0.00378(5) Uani 0.75 3 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Sb62 3.381(9) . ?
Cs1 Sb62 3.382(9) 49 ?
Cs1 Sb61 3.704(3) 49 ?
Cs1 Sb61 3.704(3) . ?
Cs1 Cd63 3.8524(6) 49 ?
Cs1 Cd63 3.8525(6) . ?
Cs1 Sb3 3.86216(9) . ?
Cs1 Sb3 3.86222(9) 53 ?
Cs1 Sb3 3.86222(9) 5 ?
Cs1 Sb3 3.86222(9) 49 ?
Cs1 Sb3 3.86222(9) 9 ?
Cs1 Sb3 3.86222(9) 57 ?
Cs2 Cs22 0.2232(19) 35_345 ?
Cs2 Cs22 0.223(2) 46_454 ?
Cs2 Sb4 3.9958(8) 89 ?
Cs2 Sb4 3.9958(8) 55_556 ?
Cs2 Sb4 4.0570(2) 68_556 ?
Cs2 Sb4 4.0570(2) 78 ?
Cs2 Cd5 4.10163(18) 89 ?
Cs2 Cd5 4.10163(18) 55_556 ?
Cs2 Cd5 4.1026(8) 68_556 ?
Cs2 Cd5 4.1026(8) 78 ?
Cs2 Cd2 4.2551(6) 50_556 ?
Cs2 Cd2 4.2551(6) 78 ?
Cs22 Cd5 3.968(2) 57_565 ?
Cs22 Sb4 3.9859(12) 88_565 ?
Cs22 Cd5 3.9995(15) 88_565 ?
Cs22 Cd5 4.0186(16) 84 ?
Cs22 Sb4 4.0644(14) 84 ?
Cs22 Sb4 4.0733(12) 57_565 ?
Cs22 Sb1 4.161(3) 57_565 ?
Cs22 Sb4 4.166(3) 61_665 ?
Cs22 Cd5 4.237(2) 61_665 ?
Cs22 Cd2 4.3205(18) 54_665 ?
Cs22 Sb1 4.3435(12) 5_565 ?
Cs22 Sb3 4.3709(11) 31_454 ?
Sb1 Cd5 2.76353(8) . ?
Sb1 Cd5 2.76360(8) 28_445 ?
Sb1 Cd5 2.76360(8) 68_556 ?
Sb1 Cd5 2.76360(8) 89 ?
Sb1 Cs22 4.161(3) 21_445 ?
Sb1 Cs22 4.161(3) 78_554 ?
Sb1 Cs22 4.161(3) 46_454 ?
Sb1 Cs22 4.161(3) 53_556 ?
Sb1 Cs2 4.3433(6) 28_445 ?
Sb1 Cs2 4.3433(6) 58_566 ?
Sb1 Cs2 4.3433(6) 84_545 ?
Cd2 Sb4 2.82887(8) 43_444 ?
Cd2 Sb4 2.82887(8) 18_545 ?
Cd2 Sb4 2.82887(8) 28_445 ?
Cd2 Sb4 2.82889(8) . ?
Cd2 Cs2 4.2551(6) 75 ?
Cd2 Cs2 4.2551(6) 84_545 ?
Cd2 Cs2 4.2551(6) 58_566 ?
Cd2 Cs2 4.2551(6) 50_656 ?
Cd2 Cs22 4.3205(18) 60_556 ?
Cd2 Cs22 4.3205(18) 63_656 ?
Cd2 Cs22 4.3205(18) 82_455 ?
Cd2 Cs22 4.3205(18) 85_655 ?
Sb3 Sb4 2.80248(9) 49 ?
Sb3 Sb3 2.80694(12) 42_444 ?
Sb3 Cd5 2.85050(10) 53 ?
Sb3 Cd5 2.85143(10) 9 ?
Sb3 Cs22 4.3710(11) 34_544 ?
Sb3 Cs22 4.4016(16) 15_454 ?
Sb3 Cs2 4.4426(3) 2_454 ?
Sb3 Cs22 4.460(3) 66_566 ?
Sb3 Cs22 4.507(2) 49_565 ?
Sb3 Cs2 4.5510(3) 36_454 ?
Sb4 Sb62 2.7464(13) . ?
Sb4 Sb3 2.80247(9) 49 ?
Sb4 Sb61 2.8117(8) . ?
Sb4 Cd63 2.85365(19) . ?
Sb4 Cd5 2.85803(10) . ?
Sb4 Cs22 3.9859(12) 63_656 ?
Sb4 Cs2 3.9959(8) 58_566 ?
Sb4 Cs2 4.0571(2) 84_545 ?
Sb4 Cs22 4.0645(14) 78_554 ?
Sb4 Cs22 4.0734(12) 53_556 ?
Cd5 Sb3 2.85059(10) 57 ?
Cd5 Sb3 2.85149(10) 5 ?
Cd5 Cs22 3.968(2) 53_556 ?
Cd5 Cs22 3.9994(15) 63_656 ?
Cd5 Cs22 4.0186(16) 78_554 ?
Cd5 Cs2 4.10161(18) 58_566 ?
Cd5 Cs2 4.1024(8) 84_545 ?
Cd5 Cs22 4.237(2) 85_655 ?
Cd5 Cs22 4.505(3) 21_445 ?
Sb61 Sb4 2.8117(8) 5 ?
Sb61 Sb4 2.8117(8) 9 ?
Sb61 Cd63 2.973(2) 38_444 ?
Sb61 Sb61 3.122(6) 38_444 ?
Sb61 Cs2 4.4904(15) 54_665 ?
Sb61 Cs2 4.4904(15) 50_656 ?
Sb61 Cs2 4.4904(15) 58_566 ?
Sb62 Sb4 2.7465(13) 9 ?
Sb62 Sb4 2.7465(13) 5 ?
Sb62 Cd63 3.295(8) 38_444 ?
Cd63 Cd63 2.8243(12) 38_444 ?
Cd63 Sb4 2.85372(19) 9 ?
Cd63 Sb4 2.85372(19) 5 ?
Cd63 Sb61 2.973(2) 38_444 ?
Cd63 Sb62 3.295(8) 38_444 ?
Cd63 Cs2 4.4408(12) 58_566 ?
Cd63 Cs2 4.4408(12) 50_656 ?
Cd63 Cs2 4.4408(12) 54_665 ?
Cd63 Cs22 4.580(2) 82_455 ?
Cd63 Cs22 4.580(2) 78_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sb62 Cs1 Sb62 180.0(4) . 49 ?
Sb62 Cs1 Sb61 180.0(3) . 49 ?
Sb62 Cs1 Sb61 0.0(3) 49 49 ?
Sb62 Cs1 Sb61 0.0(3) . . ?
Sb62 Cs1 Sb61 180.0(3) 49 . ?
Sb61 Cs1 Sb61 180.00(13) 49 . ?
Sb62 Cs1 Cd63 180.0(2) . 49 ?
Sb62 Cs1 Cd63 0.0(2) 49 49 ?
Sb61 Cs1 Cd63 0.00(5) 49 49 ?
Sb61 Cs1 Cd63 180.00(5) . 49 ?
Sb62 Cs1 Cd63 0.0(2) . . ?
Sb62 Cs1 Cd63 180.0(2) 49 . ?
Sb61 Cs1 Cd63 180.00(5) 49 . ?
Sb61 Cs1 Cd63 0.00(5) . . ?
Cd63 Cs1 Cd63 180.00(2) 49 . ?
Sb62 Cs1 Sb3 110.442(1) . . ?
Sb62 Cs1 Sb3 69.558(1) 49 . ?
Sb61 Cs1 Sb3 69.558(1) 49 . ?
Sb61 Cs1 Sb3 110.442(1) . . ?
Cd63 Cs1 Sb3 69.558(1) 49 . ?
Cd63 Cs1 Sb3 110.442(1) . . ?
Sb62 Cs1 Sb3 69.558(1) . 53 ?
Sb62 Cs1 Sb3 110.442(1) 49 53 ?
Sb61 Cs1 Sb3 110.442(1) 49 53 ?
Sb61 Cs1 Sb3 69.558(1) . 53 ?
Cd63 Cs1 Sb3 110.442(1) 49 53 ?
Cd63 Cs1 Sb3 69.558(1) . 53 ?
Sb3 Cs1 Sb3 71.517(1) . 53 ?
Sb62 Cs1 Sb3 110.442(1) . 5 ?
Sb62 Cs1 Sb3 69.558(1) 49 5 ?
Sb61 Cs1 Sb3 69.558(1) 49 5 ?
Sb61 Cs1 Sb3 110.442(1) . 5 ?
Cd63 Cs1 Sb3 69.558(1) 49 5 ?
Cd63 Cs1 Sb3 110.442(1) . 5 ?
Sb3 Cs1 Sb3 108.483(1) . 5 ?
Sb3 Cs1 Sb3 180.0 53 5 ?
Sb62 Cs1 Sb3 69.558(1) . 49 ?
Sb62 Cs1 Sb3 110.442(1) 49 49 ?
Sb61 Cs1 Sb3 110.442(1) 49 49 ?
Sb61 Cs1 Sb3 69.558(1) . 49 ?
Cd63 Cs1 Sb3 110.442(1) 49 49 ?
Cd63 Cs1 Sb3 69.558(1) . 49 ?
Sb3 Cs1 Sb3 180.0 . 49 ?
Sb3 Cs1 Sb3 108.483(1) 53 49 ?
Sb3 Cs1 Sb3 71.517(1) 5 49 ?
Sb62 Cs1 Sb3 110.442(1) . 9 ?
Sb62 Cs1 Sb3 69.558(1) 49 9 ?
Sb61 Cs1 Sb3 69.558(1) 49 9 ?
Sb61 Cs1 Sb3 110.442(1) . 9 ?
Cd63 Cs1 Sb3 69.558(1) 49 9 ?
Cd63 Cs1 Sb3 110.442(1) . 9 ?
Sb3 Cs1 Sb3 108.483(1) . 9 ?
Sb3 Cs1 Sb3 71.517(1) 53 9 ?
Sb3 Cs1 Sb3 108.483(1) 5 9 ?
Sb3 Cs1 Sb3 71.517(1) 49 9 ?
Sb62 Cs1 Sb3 69.558(1) . 57 ?
Sb62 Cs1 Sb3 110.442(1) 49 57 ?
Sb61 Cs1 Sb3 110.442(1) 49 57 ?
Sb61 Cs1 Sb3 69.558(1) . 57 ?
Cd63 Cs1 Sb3 110.442(1) 49 57 ?
Cd63 Cs1 Sb3 69.558(1) . 57 ?
Sb3 Cs1 Sb3 71.517(1) . 57 ?
Sb3 Cs1 Sb3 108.483(1) 53 57 ?
Sb3 Cs1 Sb3 71.517(1) 5 57 ?
Sb3 Cs1 Sb3 108.483(1) 49 57 ?
Sb3 Cs1 Sb3 180.0 9 57 ?
Cs22 Cs2 Cs22 69.0(6) 35_345 46_454 ?
Cs22 Cs2 Sb4 138.6(4) 35_345 89 ?
Cs22 Cs2 Sb4 106.4(4) 46_454 89 ?
Cs22 Cs2 Sb4 106.4(4) 35_345 55_556 ?
Cs22 Cs2 Sb4 138.6(4) 46_454 55_556 ?
Sb4 Cs2 Sb4 102.37(3) 89 55_556 ?
Cs22 Cs2 Sb4 69.9(3) 35_345 68_556 ?
Cs22 Cs2 Sb4 92.6(3) 46_454 68_556 ?
Sb4 Cs2 Sb4 69.295(5) 89 68_556 ?
Sb4 Cs2 Sb4 125.452(15) 55_556 68_556 ?
Cs22 Cs2 Sb4 92.6(3) 35_345 78 ?
Cs22 Cs2 Sb4 69.9(3) 46_454 78 ?
Sb4 Cs2 Sb4 125.452(15) 89 78 ?
Sb4 Cs2 Sb4 69.295(5) 55_556 78 ?
Sb4 Cs2 Sb4 159.19(3) 68_556 78 ?
Cs22 Cs2 Cd5 126.0(4) 35_345 89 ?
Cs22 Cs2 Cd5 66.7(4) 46_454 89 ?
Sb4 Cs2 Cd5 41.310(5) 89 89 ?
Sb4 Cs2 Cd5 127.23(3) 55_556 89 ?
Sb4 Cs2 Cd5 82.706(1) 68_556 89 ?
Sb4 Cs2 Cd5 99.734(2) 78 89 ?
Cs22 Cs2 Cd5 66.7(4) 35_345 55_556 ?
Cs22 Cs2 Cd5 126.0(4) 46_454 55_556 ?
Sb4 Cs2 Cd5 127.23(3) 89 55_556 ?
Sb4 Cs2 Cd5 41.310(5) 55_556 55_556 ?
Sb4 Cs2 Cd5 99.734(2) 68_556 55_556 ?
Sb4 Cs2 Cd5 82.706(1) 78 55_556 ?
Cd5 Cs2 Cd5 166.61(3) 89 55_556 ?
Cs22 Cs2 Cd5 61.1(4) 35_345 68_556 ?
Cs22 Cs2 Cd5 51.7(3) 46_454 68_556 ?
Sb4 Cs2 Cd5 83.449(2) 89 68_556 ?
Sb4 Cs2 Cd5 162.502(5) 55_556 68_556 ?
Sb4 Cs2 Cd5 41.002(6) 68_556 68_556 ?
Sb4 Cs2 Cd5 120.84(3) 78 68_556 ?
Cd5 Cs2 Cd5 67.586(6) 89 68_556 ?
Cd5 Cs2 Cd5 122.510(17) 55_556 68_556 ?
Cs22 Cs2 Cd5 51.7(3) 35_345 78 ?
Cs22 Cs2 Cd5 61.1(4) 46_454 78 ?
Sb4 Cs2 Cd5 162.502(5) 89 78 ?
Sb4 Cs2 Cd5 83.449(2) 55_556 78 ?
Sb4 Cs2 Cd5 120.84(3) 68_556 78 ?
Sb4 Cs2 Cd5 41.002(6) 78 78 ?
Cd5 Cs2 Cd5 122.510(17) 89 78 ?
Cd5 Cs2 Cd5 67.586(6) 55_556 78 ?
Cd5 Cs2 Cd5 95.90(3) 68_556 78 ?
Cs22 Cs2 Cd2 105.6(3) 35_345 50_556 ?
Cs22 Cs2 Cd2 121.9(4) 46_454 50_556 ?
Sb4 Cs2 Cd2 39.947(7) 89 50_556 ?
Sb4 Cs2 Cd2 99.17(2) 55_556 50_556 ?
Sb4 Cs2 Cd2 39.704(3) 68_556 50_556 ?
Sb4 Cs2 Cd2 160.79(3) 78 50_556 ?
Cd5 Cs2 Cd2 74.553(8) 89 50_556 ?
Cd5 Cs2 Cd2 98.825(12) 55_556 50_556 ?
Cd5 Cs2 Cd2 74.543(2) 68_556 50_556 ?
Cd5 Cs2 Cd2 156.253(15) 78 50_556 ?
Cs22 Cs2 Cd2 121.9(4) 35_345 78 ?
Cs22 Cs2 Cd2 105.6(3) 46_454 78 ?
Sb4 Cs2 Cd2 99.17(2) 89 78 ?
Sb4 Cs2 Cd2 39.947(7) 55_556 78 ?
Sb4 Cs2 Cd2 160.79(3) 68_556 78 ?
Sb4 Cs2 Cd2 39.704(3) 78 78 ?
Cd5 Cs2 Cd2 98.825(12) 89 78 ?
Cd5 Cs2 Cd2 74.553(8) 55_556 78 ?
Cd5 Cs2 Cd2 156.253(15) 68_556 78 ?
Cd5 Cs2 Cd2 74.543(2) 78 78 ?
Cd2 Cs2 Cd2 122.06(3) 50_556 78 ?
Cd5 Cs22 Sb4 126.30(7) 57_565 88_565 ?
Cd5 Cs22 Cd5 99.76(5) 57_565 88_565 ?
Sb4 Cs22 Cd5 41.942(14) 88_565 88_565 ?
Cd5 Cs22 Cd5 69.69(4) 57_565 84 ?
Sb4 Cs22 Cd5 102.39(3) 88_565 84 ?
Cd5 Cs22 Cd5 127.56(6) 88_565 84 ?
Cd5 Cs22 Sb4 84.29(3) 57_565 84 ?
Sb4 Cs22 Sb4 125.52(3) 88_565 84 ?
Cd5 Cs22 Sb4 166.04(3) 88_565 84 ?
Cd5 Cs22 Sb4 41.408(13) 84 84 ?
Cd5 Cs22 Sb4 41.612(17) 57_565 57_565 ?
Sb4 Cs22 Sb4 163.97(6) 88_565 57_565 ?
Cd5 Cs22 Sb4 123.05(4) 88_565 57_565 ?
Cd5 Cs22 Sb4 83.54(3) 84 57_565 ?
Sb4 Cs22 Sb4 68.48(2) 84 57_565 ?
Cd5 Cs22 Sb1 39.66(3) 57_565 57_565 ?
Sb4 Cs22 Sb1 100.65(5) 88_565 57_565 ?
Cd5 Cs22 Sb1 100.12(6) 88_565 57_565 ?
Cd5 Cs22 Sb1 39.44(2) 84 57_565 ?
Sb4 Cs22 Sb1 74.42(3) 84 57_565 ?
Sb4 Cs22 Sb1 74.33(4) 57_565 57_565 ?
Cd5 Cs22 Sb4 159.50(4) 57_565 61_665 ?
Sb4 Cs22 Sb4 68.30(3) 88_565 61_665 ?
Cd5 Cs22 Sb4 82.60(3) 88_565 61_665 ?
Cd5 Cs22 Sb4 124.82(5) 84 61_665 ?
Sb4 Cs22 Sb4 98.32(5) 84 61_665 ?
Sb4 Cs22 Sb4 120.62(6) 57_565 61_665 ?
Sb1 Cs22 Sb4 160.36(3) 57_565 61_665 ?
Cd5 Cs22 Cd5 122.47(2) 57_565 61_665 ?
Sb4 Cs22 Cd5 81.87(3) 88_565 61_665 ?
Cd5 Cs22 Cd5 67.22(2) 88_565 61_665 ?
Cd5 Cs22 Cd5 161.45(7) 84 61_665 ?
Sb4 Cs22 Cd5 121.81(7) 84 61_665 ?
Sb4 Cs22 Cd5 97.27(3) 57_565 61_665 ?
Sb1 Cs22 Cd5 158.26(5) 57_565 61_665 ?
Sb4 Cs22 Cd5 39.76(2) 61_665 61_665 ?
Cd5 Cs22 Cd2 161.33(6) 57_565 54_665 ?
Sb4 Cs22 Cd2 39.565(14) 88_565 54_665 ?
Cd5 Cs22 Cd2 74.85(2) 88_565 54_665 ?
Cd5 Cs22 Cd2 99.06(2) 84 54_665 ?
Sb4 Cs22 Cd2 97.05(4) 84 54_665 ?
Sb4 Cs22 Cd2 155.04(7) 57_565 54_665 ?
Sb1 Cs22 Cd2 122.74(3) 57_565 54_665 ?
Sb4 Cs22 Cd2 38.89(2) 61_665 54_665 ?
Cd5 Cs22 Cd2 72.54(4) 61_665 54_665 ?
Cd5 Cs22 Sb1 97.58(4) 57_565 5_565 ?
Sb4 Cs22 Sb1 73.21(2) 88_565 5_565 ?
Cd5 Cs22 Sb1 38.410(11) 88_565 5_565 ?
Cd5 Cs22 Sb1 160.97(8) 84 5_565 ?
Sb4 Cs22 Sb1 154.78(6) 84 5_565 ?
Sb4 Cs22 Sb1 96.29(2) 57_565 5_565 ?
Sb1 Cs22 Sb1 122.17(6) 57_565 5_565 ?
Sb4 Cs22 Sb1 71.52(3) 61_665 5_565 ?
Cd5 Cs22 Sb1 37.553(13) 61_665 5_565 ?
Cd2 Cs22 Sb1 89.12(3) 54_665 5_565 ?
Cd5 Cs22 Sb3 102.82(5) 57_565 31_454 ?
Sb4 Cs22 Sb3 65.546(15) 88_565 31_454 ?
Cd5 Cs22 Sb3 102.01(3) 88_565 31_454 ?
Cd5 Cs22 Sb3 39.445(12) 84 31_454 ?
Sb4 Cs22 Sb3 64.027(16) 84 31_454 ?
Sb4 Cs22 Sb3 122.76(4) 57_565 31_454 ?
Sb1 Cs22 Sb3 63.85(3) 57_565 31_454 ?
Sb4 Cs22 Sb3 96.52(4) 61_665 31_454 ?
Cd5 Cs22 Sb3 134.35(5) 61_665 31_454 ?
Cd2 Cs22 Sb3 61.917(15) 54_665 31_454 ?
Sb1 Cs22 Sb3 138.50(3) 5_565 31_454 ?
Cd5 Sb1 Cd5 111.294(2) . 28_445 ?
Cd5 Sb1 Cd5 108.567(2) . 68_556 ?
Cd5 Sb1 Cd5 108.567(2) 28_445 68_556 ?
Cd5 Sb1 Cd5 108.568(1) . 89 ?
Cd5 Sb1 Cd5 108.567(1) 28_445 89 ?
Cd5 Sb1 Cd5 111.295(2) 68_556 89 ?
Cd5 Sb1 Cs22 78.30(2) . 21_445 ?
Cd5 Sb1 Cs22 170.38(2) 28_445 21_445 ?
Cd5 Sb1 Cs22 67.49(2) 68_556 21_445 ?
Cd5 Sb1 Cs22 66.397(14) 89 21_445 ?
Cd5 Sb1 Cs22 67.49(2) . 78_554 ?
Cd5 Sb1 Cs22 66.397(14) 28_445 78_554 ?
Cd5 Sb1 Cs22 170.38(2) 68_556 78_554 ?
Cd5 Sb1 Cs22 78.30(2) 89 78_554 ?
Cs22 Sb1 Cs22 118.79(2) 21_445 78_554 ?
Cd5 Sb1 Cs22 170.38(2) . 46_454 ?
Cd5 Sb1 Cs22 78.30(2) 28_445 46_454 ?
Cd5 Sb1 Cs22 66.397(14) 68_556 46_454 ?
Cd5 Sb1 Cs22 67.49(2) 89 46_454 ?
Cs22 Sb1 Cs22 92.11(4) 21_445 46_454 ?
Cs22 Sb1 Cs22 118.79(2) 78_554 46_454 ?
Cd5 Sb1 Cs22 66.396(14) . 53_556 ?
Cd5 Sb1 Cs22 67.49(2) 28_445 53_556 ?
Cd5 Sb1 Cs22 78.30(2) 68_556 53_556 ?
Cd5 Sb1 Cs22 170.38(2) 89 53_556 ?
Cs22 Sb1 Cs22 118.79(2) 21_445 53_556 ?
Cs22 Sb1 Cs22 92.11(4) 78_554 53_556 ?
Cs22 Sb1 Cs22 118.79(2) 46_454 53_556 ?
Cd5 Sb1 Cs2 79.929(8) . 28_445 ?
Cd5 Sb1 Cs2 168.777(8) 28_445 28_445 ?
Cd5 Sb1 Cs2 66.225(14) 68_556 28_445 ?
Cd5 Sb1 Cs2 66.244(7) 89 28_445 ?
Cs22 Sb1 Cs2 1.740(17) 21_445 28_445 ?
Cs22 Sb1 Cs2 120.213(18) 78_554 28_445 ?
Cs22 Sb1 Cs2 90.47(3) 46_454 28_445 ?
Cs22 Sb1 Cs2 119.21(2) 53_556 28_445 ?
Cd5 Sb1 Cs2 66.225(14) . 58_566 ?
Cd5 Sb1 Cs2 66.244(7) 28_445 58_566 ?
Cd5 Sb1 Cs2 168.777(8) 68_556 58_566 ?
Cd5 Sb1 Cs2 79.928(8) 89 58_566 ?
Cs22 Sb1 Cs2 119.21(2) 21_445 58_566 ?
Cs22 Sb1 Cs2 1.740(17) 78_554 58_566 ?
Cs22 Sb1 Cs2 120.213(18) 46_454 58_566 ?
Cs22 Sb1 Cs2 90.47(3) 53_556 58_566 ?
Cs2 Sb1 Cs2 120.667(9) 28_445 58_566 ?
Cd5 Sb1 Cs2 66.242(7) . 84_545 ?
Cd5 Sb1 Cs2 66.225(14) 28_445 84_545 ?
Cd5 Sb1 Cs2 79.928(8) 68_556 84_545 ?
Cd5 Sb1 Cs2 168.777(8) 89 84_545 ?
Cs22 Sb1 Cs2 120.213(18) 21_445 84_545 ?
Cs22 Sb1 Cs2 90.47(3) 78_554 84_545 ?
Cs22 Sb1 Cs2 119.21(2) 46_454 84_545 ?
Cs22 Sb1 Cs2 1.740(17) 53_556 84_545 ?
Cs2 Sb1 Cs2 120.667(9) 28_445 84_545 ?
Cs2 Sb1 Cs2 88.849(16) 58_566 84_545 ?
Cd5 Sb1 Cs2 168.777(8) . . ?
Cd5 Sb1 Cs2 79.929(8) 28_445 . ?
Cd5 Sb1 Cs2 66.245(7) 68_556 . ?
Cd5 Sb1 Cs2 66.224(14) 89 . ?
Cs22 Sb1 Cs2 90.47(3) 21_445 . ?
Cs22 Sb1 Cs2 119.21(2) 78_554 . ?
Cs22 Sb1 Cs2 1.741(17) 46_454 . ?
Cs22 Sb1 Cs2 120.214(18) 53_556 . ?
Cs2 Sb1 Cs2 88.848(16) 28_445 . ?
Cs2 Sb1 Cs2 120.666(9) 58_566 . ?
Cs2 Sb1 Cs2 120.668(9) 84_545 . ?
Sb4 Cd2 Sb4 108.046(2) 43_444 18_545 ?
Sb4 Cd2 Sb4 109.962(2) 43_444 28_445 ?
Sb4 Cd2 Sb4 110.416(2) 18_545 28_445 ?
Sb4 Cd2 Sb4 110.414(2) 43_444 . ?
Sb4 Cd2 Sb4 109.962(2) 18_545 . ?
Sb4 Cd2 Sb4 108.047(2) 28_445 . ?
Sb4 Cd2 Cs2 66.371(14) 43_444 75 ?
Sb4 Cd2 Cs2 65.087(7) 18_545 75 ?
Sb4 Cd2 Cs2 80.387(8) 28_445 75 ?
Sb4 Cd2 Cs2 171.514(7) . 75 ?
Sb4 Cd2 Cs2 171.515(7) 43_444 84_545 ?
Sb4 Cd2 Cs2 80.387(8) 18_545 84_545 ?
Sb4 Cd2 Cs2 65.087(7) 28_445 84_545 ?
Sb4 Cd2 Cs2 66.372(14) . 84_545 ?
Cs2 Cd2 Cs2 117.94(3) 75 84_545 ?
Sb4 Cd2 Cs2 80.387(8) 43_444 58_566 ?
Sb4 Cd2 Cs2 171.515(7) 18_545 58_566 ?
Sb4 Cd2 Cs2 66.371(14) 28_445 58_566 ?
Sb4 Cd2 Cs2 65.087(7) . 58_566 ?
Cs2 Cd2 Cs2 120.695(10) 75 58_566 ?
Cs2 Cd2 Cs2 91.199(17) 84_545 58_566 ?
Sb4 Cd2 Cs2 65.087(7) 43_444 50_656 ?
Sb4 Cd2 Cs2 66.371(14) 18_545 50_656 ?
Sb4 Cd2 Cs2 171.515(7) 28_445 50_656 ?
Sb4 Cd2 Cs2 80.385(8) . 50_656 ?
Cs2 Cd2 Cs2 91.199(17) 75 50_656 ?
Cs2 Cd2 Cs2 120.695(10) 84_545 50_656 ?
Cs2 Cd2 Cs2 117.94(3) 58_566 50_656 ?
Sb4 Cd2 Cs22 63.83(3) 43_444 60_556 ?
Sb4 Cd2 Cs22 67.60(3) 18_545 60_556 ?
Sb4 Cd2 Cs22 80.418(16) 28_445 60_556 ?
Sb4 Cd2 Cs22 171.332(17) . 60_556 ?
Cs2 Cd2 Cs22 2.85(2) 75 60_556 ?
Cs2 Cd2 Cs22 120.28(4) 84_545 60_556 ?
Cs2 Cd2 Cs22 118.36(3) 58_566 60_556 ?
Cs2 Cd2 Cs22 91.124(17) 50_656 60_556 ?
Sb4 Cd2 Cs22 171.334(17) 43_444 63_656 ?
Sb4 Cd2 Cs22 80.418(16) 18_545 63_656 ?
Sb4 Cd2 Cs22 67.60(3) 28_445 63_656 ?
Sb4 Cd2 Cs22 63.83(3) . 63_656 ?
Cs2 Cd2 Cs22 120.28(4) 75 63_656 ?
Cs2 Cd2 Cs22 2.85(2) 84_545 63_656 ?
Cs2 Cd2 Cs22 91.124(17) 58_566 63_656 ?
Cs2 Cd2 Cs22 118.36(3) 50_656 63_656 ?
Cs22 Cd2 Cs22 122.66(6) 60_556 63_656 ?
Sb4 Cd2 Cs22 67.60(3) 43_444 82_455 ?
Sb4 Cd2 Cs22 63.83(3) 18_545 82_455 ?
Sb4 Cd2 Cs22 171.334(17) 28_445 82_455 ?
Sb4 Cd2 Cs22 80.416(16) . 82_455 ?
Cs2 Cd2 Cs22 91.124(17) 75 82_455 ?
Cs2 Cd2 Cs22 118.36(3) 84_545 82_455 ?
Cs2 Cd2 Cs22 120.28(4) 58_566 82_455 ?
Cs2 Cd2 Cs22 2.85(2) 50_656 82_455 ?
Cs22 Cd2 Cs22 91.19(3) 60_556 82_455 ?
Cs22 Cd2 Cs22 116.08(6) 63_656 82_455 ?
Sb4 Cd2 Cs22 80.418(16) 43_444 85_655 ?
Sb4 Cd2 Cs22 171.334(17) 18_545 85_655 ?
Sb4 Cd2 Cs22 63.83(3) 28_445 85_655 ?
Sb4 Cd2 Cs22 67.60(3) . 85_655 ?
Cs2 Cd2 Cs22 118.36(3) 75 85_655 ?
Cs2 Cd2 Cs22 91.124(17) 84_545 85_655 ?
Cs2 Cd2 Cs22 2.85(2) 58_566 85_655 ?
Cs2 Cd2 Cs22 120.28(4) 50_656 85_655 ?
Cs22 Cd2 Cs22 116.08(6) 60_556 85_655 ?
Cs22 Cd2 Cs22 91.19(3) 63_656 85_655 ?
Cs22 Cd2 Cs22 122.66(6) 82_455 85_655 ?
Sb4 Sb3 Sb3 107.900(2) 49 42_444 ?
Sb4 Sb3 Cd5 115.047(3) 49 53 ?
Sb3 Sb3 Cd5 108.593(3) 42_444 53 ?
Sb4 Sb3 Cd5 110.119(2) 49 9 ?
Sb3 Sb3 Cd5 104.794(3) 42_444 9 ?
Cd5 Sb3 Cd5 109.854(2) 53 9 ?
Sb4 Sb3 Cs1 72.498(2) 49 . ?
Sb3 Sb3 Cs1 177.710(3) 42_444 . ?
Cd5 Sb3 Cs1 73.034(2) 53 . ?
Cd5 Sb3 Cs1 73.025(2) 9 . ?
Sb4 Sb3 Cs22 79.75(4) 49 34_544 ?
Sb3 Sb3 Cs22 71.93(3) 42_444 34_544 ?
Cd5 Sb3 Cs22 63.60(2) 53 34_544 ?
Cd5 Sb3 Cs22 170.09(4) 9 34_544 ?
Cs1 Sb3 Cs22 110.34(3) . 34_544 ?
Sb4 Sb3 Cs22 62.63(2) 49 15_454 ?
Sb3 Sb3 Cs22 70.748(19) 42_444 15_454 ?
Cd5 Sb3 Cs22 176.78(3) 53 15_454 ?
Cd5 Sb3 Cs22 73.30(3) 9 15_454 ?
Cs1 Sb3 Cs22 107.72(2) . 15_454 ?
Cs22 Sb3 Cs22 113.37(5) 34_544 15_454 ?
Sb4 Sb3 Cs2 77.234(13) 49 2_454 ?
Sb3 Sb3 Cs2 73.929(12) 42_444 2_454 ?
Cd5 Sb3 Cs2 64.162(2) 53 2_454 ?
Cd5 Sb3 Cs2 172.394(11) 9 2_454 ?
Cs1 Sb3 Cs2 108.326(12) . 2_454 ?
Cs22 Sb3 Cs2 2.75(2) 34_544 2_454 ?
Cs22 Sb3 Cs2 112.75(4) 15_454 2_454 ?
Sb4 Sb3 Cs22 171.25(3) 49 66_566 ?
Sb3 Sb3 Cs22 72.666(14) 42_444 66_566 ?
Cd5 Sb3 Cs22 72.31(2) 53 66_566 ?
Cd5 Sb3 Cs22 61.78(3) 9 66_566 ?
Cs1 Sb3 Cs22 106.583(14) . 66_566 ?
Cs22 Sb3 Cs22 108.42(6) 34_544 66_566 ?
Cs22 Sb3 Cs22 110.203(13) 15_454 66_566 ?
Cs2 Sb3 Cs22 110.99(4) 2_454 66_566 ?
Sb4 Sb3 Cs22 168.65(3) 49 49_565 ?
Sb3 Sb3 Cs22 70.853(19) 42_444 49_565 ?
Cd5 Sb3 Cs22 75.45(3) 53 49_565 ?
Cd5 Sb3 Cs22 60.397(19) 9 49_565 ?
Cs1 Sb3 Cs22 108.292(18) . 49_565 ?
Cs22 Sb3 Cs22 109.90(3) 34_544 49_565 ?
Cs22 Sb3 Cs22 107.05(5) 15_454 49_565 ?
Cs2 Sb3 Cs22 112.516(17) 2_454 49_565 ?
Cs22 Sb3 Cs22 3.18(4) 66_566 49_565 ?
Sb4 Sb3 Cs2 61.667(2) 49 36_454 ?
Sb3 Sb3 Cs2 69.723(12) 42_444 36_454 ?
Cd5 Sb3 Cs2 174.722(12) 53 36_454 ?
Cd5 Sb3 Cs2 75.407(13) 9 36_454 ?
Cs1 Sb3 Cs2 108.804(12) . 36_454 ?
Cs22 Sb3 Cs2 111.25(3) 34_544 36_454 ?
Cs22 Sb3 Cs2 2.12(2) 15_454 36_454 ?
Cs2 Sb3 Cs2 110.633(15) 2_454 36_454 ?
Cs22 Sb3 Cs2 111.350(18) 66_566 36_454 ?
Cs22 Sb3 Cs2 108.18(3) 49_565 36_454 ?
Sb62 Sb4 Sb3 96.83(10) . 49 ?
Sb62 Sb4 Sb61 6.51(15) . . ?
Sb3 Sb4 Sb61 100.54(3) 49 . ?
Sb62 Sb4 Cd2 114.64(18) . . ?
Sb3 Sb4 Cd2 105.118(2) 49 . ?
Sb61 Sb4 Cd2 108.34(6) . . ?
Sb62 Sb4 Cd63 9.40(19) . . ?
Sb3 Sb4 Cd63 102.156(7) 49 . ?
Sb61 Sb4 Cd63 2.89(7) . . ?
Cd2 Sb4 Cd63 105.539(11) . . ?
Sb62 Sb4 Cd5 102.77(10) . . ?
Sb3 Sb4 Cd5 107.818(2) 49 . ?
Sb61 Sb4 Cd5 106.43(3) . . ?
Cd2 Sb4 Cd5 125.808(2) . . ?
Cd63 Sb4 Cd5 108.004(6) . . ?
Sb62 Sb4 Cs22 168.73(18) . 63_656 ?
Sb3 Sb4 Cs22 78.73(3) 49 63_656 ?
Sb61 Sb4 Cs22 174.96(6) . 63_656 ?
Cd2 Sb4 Cs22 76.61(4) . 63_656 ?
Cd63 Sb4 Cs22 177.27(2) . 63_656 ?
Cd5 Sb4 Cs22 69.28(2) . 63_656 ?
Sb62 Sb4 Cs2 84.15(10) . 58_566 ?
Sb3 Sb4 Cs2 178.843(14) 49 58_566 ?
Sb61 Sb4 Cs2 80.50(4) . 58_566 ?
Cd2 Sb4 Cs2 74.966(1) . 58_566 ?
Cd63 Sb4 Cs2 78.902(14) . 58_566 ?
Cd5 Sb4 Cs2 71.328(9) . 58_566 ?
Cs22 Sb4 Cs2 100.20(2) 63_656 58_566 ?
Sb62 Sb4 Cs1 56.05(18) . . ?
Sb3 Sb4 Cs1 65.988(2) 49 . ?
Sb61 Sb4 Cs1 62.56(6) . . ?
Cd2 Sb4 Cs1 164.001(2) . . ?
Cd63 Sb4 Cs1 65.451(11) . . ?
Cd5 Sb4 Cs1 70.192(2) . . ?
Cs22 Sb4 Cs1 112.87(4) 63_656 . ?
Cs2 Sb4 Cs1 114.210(3) 58_566 . ?
Sb62 Sb4 Cs2 171.42(17) . 84_545 ?
Sb3 Sb4 Cs2 80.885(4) 49 84_545 ?
Sb61 Sb4 Cs2 176.77(3) . 84_545 ?
Cd2 Sb4 Cs2 73.924(17) . 84_545 ?
Cd63 Sb4 Cs2 176.920(5) . 84_545 ?
Cd5 Sb4 Cs2 70.351(14) . 84_545 ?
Cs22 Sb4 Cs2 3.01(3) 63_656 84_545 ?
Cs2 Sb4 Cs2 98.054(10) 58_566 84_545 ?
Cs1 Sb4 Cs2 115.797(16) . 84_545 ?
Sb62 Sb4 Cs22 85.76(10) . 78_554 ?
Sb3 Sb4 Cs22 175.91(4) 49 78_554 ?
Sb61 Sb4 Cs22 82.34(4) . 78_554 ?
Cd2 Sb4 Cs22 76.513(18) . 78_554 ?
Cd63 Sb4 Cs22 80.85(3) . 78_554 ?
Cd5 Sb4 Cs22 68.44(4) . 78_554 ?
Cs22 Sb4 Cs22 98.148(16) 63_656 78_554 ?
Cs2 Sb4 Cs22 3.02(3) 58_566 78_554 ?
Cs1 Sb4 Cs22 113.318(14) . 78_554 ?
Cs2 Sb4 Cs22 96.09(3) 84_545 78_554 ?
Sb62 Sb4 Cs22 168.72(16) . 53_556 ?
Sb3 Sb4 Cs22 82.00(2) 49 53_556 ?
Sb61 Sb4 Cs22 173.64(5) . 53_556 ?
Cd2 Sb4 Cs22 76.36(3) . 53_556 ?
Cd63 Sb4 Cs22 174.63(4) . 53_556 ?
Cd5 Sb4 Cs22 67.22(4) . 53_556 ?
Cs22 Sb4 Cs22 3.37(5) 63_656 53_556 ?
Cs2 Sb4 Cs22 96.92(3) 58_566 53_556 ?
Cs1 Sb4 Cs22 113.88(3) . 53_556 ?
Cs2 Sb4 Cs22 3.14(3) 84_545 53_556 ?
Cs22 Sb4 Cs22 94.84(5) 78_554 53_556 ?
Sb1 Cd5 Sb3 107.083(2) . 57 ?
Sb1 Cd5 Sb3 109.257(2) . 5 ?
Sb3 Cd5 Sb3 104.676(2) 57 5 ?
Sb1 Cd5 Sb4 124.500(2) . . ?
Sb3 Cd5 Sb4 103.378(2) 57 . ?
Sb3 Cd5 Sb4 106.239(2) 5 . ?
Sb1 Cd5 Cs22 73.95(2) . 53_556 ?
Sb3 Cd5 Cs22 173.29(3) 57 53_556 ?
Sb3 Cd5 Cs22 80.94(2) 5 53_556 ?
Sb4 Cd5 Cs22 71.17(3) . 53_556 ?
Sb1 Cd5 Cs22 77.55(2) . 63_656 ?
Sb3 Cd5 Cs22 172.07(2) 57 63_656 ?
Sb3 Cd5 Cs22 79.30(4) 5 63_656 ?
Sb4 Cd5 Cs22 68.777(17) . 63_656 ?
Cs22 Cd5 Cs22 3.61(5) 53_556 63_656 ?
Sb1 Cd5 Cs22 73.07(4) . 78_554 ?
Sb3 Cd5 Cs22 76.959(17) 57 78_554 ?
Sb3 Cd5 Cs22 176.37(3) 5 78_554 ?
Sb4 Cd5 Cs22 70.16(3) . 78_554 ?
Cs22 Cd5 Cs22 97.23(3) 53_556 78_554 ?
Cs22 Cd5 Cs22 98.69(4) 63_656 78_554 ?
Sb1 Cd5 Cs1 166.833(2) . . ?
Sb3 Cd5 Cs1 64.988(2) 57 . ?
Sb3 Cd5 Cs1 64.982(2) 5 . ?
Sb4 Cd5 Cs1 68.537(2) . . ?
Cs22 Cd5 Cs1 115.23(2) 53_556 . ?
Cs22 Cd5 Cs1 111.64(3) 63_656 . ?
Cs22 Cd5 Cs1 113.36(4) 78_554 . ?
Sb1 Cd5 Cs2 75.708(17) . 58_566 ?
Sb3 Cd5 Cs2 77.119(4) 57 58_566 ?
Sb3 Cd5 Cs2 173.589(15) 5 58_566 ?
Sb4 Cd5 Cs2 67.362(14) . 58_566 ?
Cs22 Cd5 Cs2 96.90(2) 53_556 58_566 ?
Cs22 Cd5 Cs2 98.19(4) 63_656 58_566 ?
Cs22 Cd5 Cs2 2.92(2) 78_554 58_566 ?
Cs1 Cd5 Cs2 111.034(16) . 58_566 ?
Sb1 Cd5 Cs2 75.693(1) . 84_545 ?
Sb3 Cd5 Cs2 171.072(12) 57 84_545 ?
Sb3 Cd5 Cs2 81.945(12) 5 84_545 ?
Sb4 Cd5 Cs2 68.646(9) . 84_545 ?
Cs22 Cd5 Cs2 2.53(2) 53_556 84_545 ?
Cs22 Cd5 Cs2 2.80(3) 63_656 84_545 ?
Cs22 Cd5 Cs2 96.095(18) 78_554 84_545 ?
Cs1 Cd5 Cs2 113.826(3) . 84_545 ?
Cs2 Cd5 Cs2 95.656(10) 58_566 84_545 ?
Sb1 Cd5 Cs22 73.32(3) . 85_655 ?
Sb3 Cd5 Cs22 78.491(17) 57 85_655 ?
Sb3 Cd5 Cs22 174.77(2) 5 85_655 ?
Sb4 Cd5 Cs22 68.79(3) . 85_655 ?
Cs22 Cd5 Cs22 95.647(15) 53_556 85_655 ?
Cs22 Cd5 Cs22 97.06(4) 63_656 85_655 ?
Cs22 Cd5 Cs22 1.78(3) 78_554 85_655 ?
Cs1 Cd5 Cs22 113.48(3) . 85_655 ?
Cs2 Cd5 Cs22 2.442(18) 58_566 85_655 ?
Cs2 Cd5 Cs22 94.481(16) 84_545 85_655 ?
Sb1 Cd5 Cs22 64.772(19) . 21_445 ?
Sb3 Cd5 Cs22 70.609(16) 57 21_445 ?
Sb3 Cd5 Cs22 69.377(19) 5 21_445 ?
Sb4 Cd5 Cs22 170.626(18) . 21_445 ?
Cs22 Cd5 Cs22 115.30(3) 53_556 21_445 ?
Cs22 Cd5 Cs22 117.320(18) 63_656 21_445 ?
Cs22 Cd5 Cs22 114.26(5) 78_554 21_445 ?
Cs1 Cd5 Cs22 102.151(18) . 21_445 ?
Cs2 Cd5 Cs22 116.88(3) 58_566 21_445 ?
Cs2 Cd5 Cs22 117.821(16) 84_545 21_445 ?
Cs22 Cd5 Cs22 115.78(4) 85_655 21_445 ?
Sb4 Sb61 Sb4 113.61(5) . 5 ?
Sb4 Sb61 Sb4 113.61(5) . 9 ?
Sb4 Sb61 Sb4 113.61(5) 5 9 ?
Sb4 Sb61 Cd63 104.92(6) . 38_444 ?
Sb4 Sb61 Cd63 104.92(6) 5 38_444 ?
Sb4 Sb61 Cd63 104.92(6) 9 38_444 ?
Sb4 Sb61 Sb61 104.92(6) . 38_444 ?
Sb4 Sb61 Sb61 104.92(6) 5 38_444 ?
Sb4 Sb61 Sb61 104.92(6) 9 38_444 ?
Cd63 Sb61 Sb61 0.00(7) 38_444 38_444 ?
Sb4 Sb61 Cs1 75.08(6) . . ?
Sb4 Sb61 Cs1 75.08(6) 5 . ?
Sb4 Sb61 Cs1 75.08(6) 9 . ?
Cd63 Sb61 Cs1 180.00(13) 38_444 . ?
Sb61 Sb61 Cs1 180.0(2) 38_444 . ?
Sb4 Sb61 Cs2 169.95(5) . 54_665 ?
Sb4 Sb61 Cs2 76.298(13) 5 54_665 ?
Sb4 Sb61 Cs2 61.363(15) 9 54_665 ?
Cd63 Sb61 Cs2 69.66(4) 38_444 54_665 ?
Sb61 Sb61 Cs2 69.66(4) 38_444 54_665 ?
Cs1 Sb61 Cs2 110.34(4) . 54_665 ?
Sb4 Sb61 Cs2 76.297(13) . 50_656 ?
Sb4 Sb61 Cs2 61.363(15) 5 50_656 ?
Sb4 Sb61 Cs2 169.95(5) 9 50_656 ?
Cd63 Sb61 Cs2 69.66(4) 38_444 50_656 ?
Sb61 Sb61 Cs2 69.66(4) 38_444 50_656 ?
Cs1 Sb61 Cs2 110.34(4) . 50_656 ?
Cs2 Sb61 Cs2 108.59(4) 54_665 50_656 ?
Sb4 Sb61 Cs2 61.363(15) . 58_566 ?
Sb4 Sb61 Cs2 169.95(5) 5 58_566 ?
Sb4 Sb61 Cs2 76.298(13) 9 58_566 ?
Cd63 Sb61 Cs2 69.66(4) 38_444 58_566 ?
Sb61 Sb61 Cs2 69.66(4) 38_444 58_566 ?
Cs1 Sb61 Cs2 110.34(4) . 58_566 ?
Cs2 Sb61 Cs2 108.59(4) 54_665 58_566 ?
Cs2 Sb61 Cs2 108.59(4) 50_656 58_566 ?
Sb4 Sb62 Sb4 117.90(9) . 9 ?
Sb4 Sb62 Sb4 117.90(9) . 5 ?
Sb4 Sb62 Sb4 117.90(9) 9 5 ?
Sb4 Sb62 Cd63 98.41(18) . 38_444 ?
Sb4 Sb62 Cd63 98.41(18) 9 38_444 ?
Sb4 Sb62 Cd63 98.41(18) 5 38_444 ?
Sb4 Sb62 Cs1 81.59(18) . . ?
Sb4 Sb62 Cs1 81.59(18) 9 . ?
Sb4 Sb62 Cs1 81.59(18) 5 . ?
Cd63 Sb62 Cs1 180.00(14) 38_444 . ?
Cd63 Cd63 Sb4 107.810(11) 38_444 . ?
Cd63 Cd63 Sb4 107.810(11) 38_444 9 ?
Sb4 Cd63 Sb4 111.081(10) . 9 ?
Cd63 Cd63 Sb4 107.810(11) 38_444 5 ?
Sb4 Cd63 Sb4 111.079(10) . 5 ?
Sb4 Cd63 Sb4 111.080(10) 9 5 ?
Cd63 Cd63 Sb61 0.00(7) 38_444 38_444 ?
Sb4 Cd63 Sb61 107.810(11) . 38_444 ?
Sb4 Cd63 Sb61 107.810(11) 9 38_444 ?
Sb4 Cd63 Sb61 107.810(11) 5 38_444 ?
Cd63 Cd63 Sb62 0.0(2) 38_444 38_444 ?
Sb4 Cd63 Sb62 107.810(11) . 38_444 ?
Sb4 Cd63 Sb62 107.810(11) 9 38_444 ?
Sb4 Cd63 Sb62 107.810(11) 5 38_444 ?
Sb61 Cd63 Sb62 0.0(3) 38_444 38_444 ?
Cd63 Cd63 Cs1 180.00(5) 38_444 . ?
Sb4 Cd63 Cs1 72.190(11) . . ?
Sb4 Cd63 Cs1 72.190(11) 9 . ?
Sb4 Cd63 Cs1 72.190(11) 5 . ?
Sb61 Cd63 Cs1 180.00(6) 38_444 . ?
Sb62 Cd63 Cs1 180.0(2) 38_444 . ?
Cd63 Cd63 Cs2 71.459(9) 38_444 58_566 ?
Sb4 Cd63 Cs2 62.005(4) . 58_566 ?
Sb4 Cd63 Cs2 76.826(3) 9 58_566 ?
Sb4 Cd63 Cs2 171.527(2) 5 58_566 ?
Sb61 Cd63 Cs2 71.459(9) 38_444 58_566 ?
Sb62 Cd63 Cs2 71.459(9) 38_444 58_566 ?
Cs1 Cd63 Cs2 108.541(9) . 58_566 ?
Cd63 Cd63 Cs2 71.459(9) 38_444 50_656 ?
Sb4 Cd63 Cs2 76.825(3) . 50_656 ?
Sb4 Cd63 Cs2 171.527(2) 9 50_656 ?
Sb4 Cd63 Cs2 62.005(4) 5 50_656 ?
Sb61 Cd63 Cs2 71.459(9) 38_444 50_656 ?
Sb62 Cd63 Cs2 71.459(9) 38_444 50_656 ?
Cs1 Cd63 Cs2 108.541(9) . 50_656 ?
Cs2 Cd63 Cs2 110.386(8) 58_566 50_656 ?
Cd63 Cd63 Cs2 71.459(9) 38_444 54_665 ?
Sb4 Cd63 Cs2 171.528(2) . 54_665 ?
Sb4 Cd63 Cs2 62.005(4) 9 54_665 ?
Sb4 Cd63 Cs2 76.826(3) 5 54_665 ?
Sb61 Cd63 Cs2 71.459(9) 38_444 54_665 ?
Sb62 Cd63 Cs2 71.459(9) 38_444 54_665 ?
Cs1 Cd63 Cs2 108.541(9) . 54_665 ?
Cs2 Cd63 Cs2 110.386(8) 58_566 54_665 ?
Cs2 Cd63 Cs2 110.386(8) 50_656 54_665 ?
Cd63 Cd63 Cs22 73.64(3) 38_444 82_455 ?
Sb4 Cd63 Cs22 75.561(15) . 82_455 ?
Sb4 Cd63 Cs22 171.791(18) 9 82_455 ?
Sb4 Cd63 Cs22 61.19(2) 5 82_455 ?
Sb61 Cd63 Cs22 73.64(3) 38_444 82_455 ?
Sb62 Cd63 Cs22 73.64(3) 38_444 82_455 ?
Cs1 Cd63 Cs22 106.36(3) . 82_455 ?
Cs2 Cd63 Cs22 111.06(2) 58_566 82_455 ?
Cs2 Cd63 Cs22 2.22(2) 50_656 82_455 ?
Cs2 Cd63 Cs22 111.790(18) 54_665 82_455 ?
Cd63 Cd63 Cs22 73.64(3) 38_444 78_554 ?
Sb4 Cd63 Cs22 61.19(2) . 78_554 ?
Sb4 Cd63 Cs22 75.562(15) 9 78_554 ?
Sb4 Cd63 Cs22 171.791(18) 5 78_554 ?
Sb61 Cd63 Cs22 73.64(3) 38_444 78_554 ?
Sb62 Cd63 Cs22 73.64(3) 38_444 78_554 ?
Cs1 Cd63 Cs22 106.36(3) . 78_554 ?
Cs2 Cd63 Cs22 2.22(2) 58_566 78_554 ?
Cs2 Cd63 Cs22 111.790(18) 50_656 78_554 ?
Cs2 Cd63 Cs22 111.06(2) 54_665 78_554 ?
Cs22 Cd63 Cs22 112.39(3) 82_455 78_554 ?

_refine_diff_density_max         1.368
_refine_diff_density_min         -2.172
_refine_diff_density_rms         0.286

