# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_59293-ICSD
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD              59293
_audit_creation_date             1999/01/19
_audit_update_record             2008/08/01
_chemical_name_systematic        
;
Tricalcium Diyttrium Bis(catena-trisilicate)
;
_chemical_formula_structural     'Ca3 Y2 (Si3 O9)2'
_chemical_formula_sum            'Ca3 O18 Si6 Y2'
_cell_length_a                   13.320(3)
_cell_length_b                   7.729(2)
_cell_length_c                   14.785(2)
_cell_angle_alpha                90.
_cell_angle_beta                 90.256(14)
_cell_angle_gamma                90.
_cell_volume                     1522.1
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_refine_ls_R_factor_all          .0327
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, -y, z+.5'
2 '-x, -y, -z'
3 '-x, y, -z+.5'
4 'x, y, z'
5 'x+.5, -y+.5, z+.5'
6 '-x+.5, -y+.5, -z'
7 '-x+.5, y+.5, -z+.5'
8 'x+.5, y+.5, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2
O2- -2
Si4+ 4
Y3+ 3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
Ca1 Ca2+ 8 f 0.16155(4) 0.11853(7) 0.41270(3) 0.888(3) 0
Y1 Y3+ 8 f 0.16155(4) 0.11853(7) 0.41270(3) 0.111(2) 0
Ca2 Ca2+ 8 f 0.33485(3) 0.12649(5) 0.08416(2) 0.538(3) 0
Y2 Y3+ 8 f 0.33485(3) 0.12649(5) 0.08416(2) 0.461(2) 0
Ca3 Ca2+ 4 e 0 0.37890(6) 0.25 0.145(4) 0
Y3 Y3+ 4 e 0 0.37890(6) 0.25 0.855(4) 0
Si1 Si4+ 8 f 0.09475(6) 0.07335(11) 0.09901(5) 1. 0
Si2 Si4+ 8 f 0.27403(6) 0.37315(11) 0.26967(5) 1. 0
Si3 Si4+ 8 f 0.40206(6) 0.18031(11) 0.40679(5) 1. 0
O1 O2- 8 f 0.0014(2) 0.1754(3) 0.13787(14) 1. 0
O2 O2- 8 f 0.0630(2) 0.1227(3) 0.56374(13) 1. 0
O3 O2- 8 f 0.1584(2) 0.3787(3) 0.29922(14) 1. 0
O4 O2- 8 f 0.1588(2) 0.1532(3) 0.01777(15) 1. 0
O5 O2- 8 f 0.1794(2) 0.0447(3) 0.17946(14) 1. 0
O6 O2- 8 f 0.3048(2) 0.3694(3) 0.16674(13) 1. 0
O7 O2- 8 f 0.3202(2) 0.2041(3) 0.32360(13) 1. 0
O8 O2- 8 f 0.3352(2) 0.1108(3) 0.49013(14) 1. 0
O9 O2- 8 f 0.5035(2) 0.0737(3) 0.12785(14) 1. 0

#End of data_59293-ICSD


_database_code_depnum_ccdc_archive 'CCDC 992750'
