data_[Cs4Se4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7617]
_cell_length_b [8.6354]
_cell_length_c [11.2431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsSeBr3]
_chemical_formula_sum '[Cs4 Se4 Br12]'
_cell_volume [849.9002]
_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  0.2483  0.7472  0.9280  1.0
  Se  Se1  4  0.2502  0.2476  0.3408  1.0
  Br  Br2  4  0.0064  0.5987  0.6751  1.0
  Br  Br3  4  0.3249  0.1688  0.0374  1.0
  Br  Br4  4  0.4918  0.0761  0.3081  1.0
]