# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

 
######################################################################
data_Ba7Nb4MoO20_Gonz
_gsas_GSASII_version  5718

# phase info for Ba7Nb4MoO20_Gonz follows
_pd_phase_name  Ba7Nb4MoO20_Gonz
_cell_measurement_temperature  ?
_cell_length_a  5.85802(8)
_cell_length_b  5.85802
_cell_length_c  16.50982(17)
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  120
_cell_volume  490.653(7)
_exptl_crystal_density_diffrn  5.9225
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  "P -3 m 1"
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
     1  x,y,z
     2  -y,x-y,z
     3  y-x,-x,z
     4  y-x,y,z
     5  -y,-x,z
     6  x,x-y,z
     7  -x,-y,-z
     8  y,y-x,-z
     9  x-y,x,-z
    10  x-y,-y,-z
    11  y,x,-z
    12  -x,y-x,-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_ 
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_occupancy
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_site_symmetry_multiplicity
Ba1    Ba   0.00000     0.00000     0.00000     1.0000     Uiso 0.0077(4)  1   
Ba2    Ba   0.33333     0.66667     0.82969(26) 1.0000     Uiso 0.0077(4)  2   
Ba3    Ba   0.33333     0.66667     0.57802(30) 1.0000     Uiso 0.0077(4)  2   
Ba4    Ba   0.00000     0.00000     0.28032(22) 1.0000     Uiso 0.0077(4)  2   
Nb1    Nb   0.00000     0.00000     0.50000     0.7800     Uiso 0.0093(5)  1   
Mo1    Mo   0.00000     0.00000     0.50000     0.2200     Uiso 0.0093(5)  1   
Nb2-tet Nb   0.33333     0.66667     0.0906(4)   0.4781     Uiso 0.0093(5)  2   
Mo2-tet Mo   0.33333     0.66667     0.0906(4)   0.2875     Uiso 0.0093(5)  2   
Nb2-oct Nb   0.33333     0.66667     0.0906(4)   0.1100     Uiso 0.0093(5)  2   
Mo2-oct Mo   0.33333     0.66667     0.0906(4)   0.0339     Uiso 0.0093(5)  2   
Nb3    Nb   0.33333     0.66667     0.3512(3)   0.9000     Uiso 0.0093(5)  2   
Mo3    Mo   0.33333     0.66667     0.3512(3)   0.1000     Uiso 0.0093(5)  2   
Nb4    Nb   0.33333     0.66667     0.1884(24)  0.0706     Uiso 0.0093(5)  2   
Mo4    Mo   0.33333     0.66667     0.1884(24)  0.0199     Uiso 0.0093(5)  2   
O1     O    0.34(4)     0.66(4)     0.9872(12)  0.262(7)   Uiso 0.070(12)  6   
O2     O    0.1691(10)  0.8309(10)  0.1327(4)   1.0000     Uiso 0.0146(10) 6   
O3     O    0.1645(8)   0.8355(8)   0.4332(4)   1.0000     Uiso 0.0058(9)  6   
O4     O    0.4955(30)  0.991(6)    0.29394(25) 1.0000     Uiso 0.0124(12) 6   
O5     O    0.50000     0.00000     0.00000     0.159(13)  Uiso 0.070(12)  3   

loop_  _atom_type_symbol _atom_type_number_in_cell
  Ba      7
  Mo      1.103
  Nb      3.897
  O       20.05

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  1
_chemical_formula_sum  "Ba7 Mo1.103 Nb3.897 O20.05"
_chemical_formula_weight  1749.98

# Difference density results
_refine_diff_density_max  0.102
_refine_diff_density_min  -0.088
