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 [C2/m]
_cell_length_a [18.6478]
_cell_length_b [4.4083]
_cell_length_c [10.1055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsCaBr3]
_chemical_formula_sum '[Cs4 Ca4 Br12]'
_cell_volume [826.4311]
_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  0.1000  0.5000  0.3893  1
  Ca  Ca1  4  0.1916  0.0000  0.8347  1
  Br  Br2  4  0.0582  0.0000  0.6753  1
  Br  Br3  4  0.1607  0.5000  0.0171  1
  Br  Br4  4  0.2458  0.5000  0.6786  1
]