data_[Cs6Bi6]
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
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.8970]
_cell_length_b [14.1633]
_cell_length_c [7.2229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CsBi]
_chemical_formula_sum '[Cs6 Bi6]'
_cell_volume [603.2593]
_cell_formula_units_Z [6]
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  0.0000  0.1660  0.5828  1.0
  Cs  Cs1  2  0.0000  0.0000  0.1154  1.0
  Bi  Bi2  4  0.0000  0.3117  0.0191  1.0
  Bi  Bi3  2  0.0000  0.5000  0.2556  1.0
]