data_[Cs12Bi4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8121]
_cell_length_b [6.4973]
_cell_length_c [15.0127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5046]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3BiI]
_chemical_formula_sum '[Cs12 Bi4 I4]'
_cell_volume [1185.1073]
_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
[
  Cs  Cs0  4  0.1049  0.5000  0.3621  1.0
  Cs  Cs1  4  0.1385  0.0000  0.0965  1.0
  Cs  Cs2  4  0.1850  0.0000  0.8360  1.0
  Bi  Bi3  4  0.0459  0.5000  0.9155  1.0
  I  I4  4  0.2038  0.5000  0.6371  1.0
]