data_[Cs4Ca4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6755]
_cell_length_b [7.5121]
_cell_length_c [10.7655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsCaBr3]
_chemical_formula_sum '[Cs4 Ca4 Br12]'
_cell_volume [795.0671]
_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  0.1176  0.7235  0.1337  1.0
  Ca  Ca1  4  0.4149  0.2412  0.8838  1.0
  Br  Br2  4  0.1360  0.1915  0.2174  1.0
  Br  Br3  4  0.3212  0.5805  0.4691  1.0
  Br  Br4  4  0.4362  0.0679  0.6373  1.0
]