data_[Cs16Bi2Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1724]
_cell_length_b [16.3612]
_cell_length_c [7.0249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs8BiSe2]
_chemical_formula_sum '[Cs16 Bi2 Se4]'
_cell_volume [1253.5773]
_cell_formula_units_Z [2]
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  8  0.1848  0.1329  0.0686  1
  Cs  Cs1  4  0.0000  0.2426  0.5000  1
  Cs  Cs2  4  0.1305  0.5000  0.2871  1
  Bi  Bi3  2  0.0000  0.0000  0.5000  1
  Se  Se4  4  0.0000  0.3176  0.0000  1
]