data_[Cs4P4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8764]
_cell_length_b [7.3506]
_cell_length_c [7.1575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsPBr3]
_chemical_formula_sum '[Cs4 P4 Br12]'
_cell_volume [881.5716]
_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  0.2208  0.0000  0.7389  1
  P  P1  4  0.0134  0.5000  0.6574  1
  Br  Br2  8  0.0709  0.2657  0.2974  1
  Br  Br3  4  0.2392  0.0000  0.2424  1
]