data_[Co12Bi4Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Bi  2.0200  1.6000  1.0350
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [18.7708]
_cell_length_b [9.3839]
_cell_length_c [13.3991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.1616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Co3BiBr9]
_chemical_formula_sum '[Co12 Bi4 Br36]'
_cell_volume [1830.0006]
_cell_formula_units_Z [4]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Co  Co0  4  0.1090  0.0784  0.6709  1
  Co  Co1  4  0.3939  0.6151  0.8330  1
  Co  Co2  4  0.4820  0.0828  0.2164  1
  Bi  Bi3  4  0.2508  0.2674  0.5023  1
  Br  Br4  4  0.0461  0.1274  0.0339  1
  Br  Br5  4  0.1110  0.4954  0.4219  1
  Br  Br6  4  0.1498  0.0022  0.3703  1
  Br  Br7  4  0.2405  0.8281  0.2040  1
  Br  Br8  4  0.2644  0.4216  0.3272  1
  Br  Br9  4  0.3672  0.1614  0.2295  1
  Br  Br10  4  0.4012  0.4278  0.7192  1
  Br  Br11  4  0.4055  0.1124  0.5626  1
  Br  Br12  4  0.4962  0.2364  0.0866  1
]