data_[Cs4Re4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Re  1.9000  1.3500  0.7125
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9867]
_cell_length_b [5.1120]
_cell_length_c [13.3615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2315]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsReBr3]
_chemical_formula_sum '[Cs4 Re4 Br12]'
_cell_volume [795.6956]
_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  0.0628  0.5000  0.8873  1
  Re  Re1  4  0.0000  0.2475  0.5000  1
  Br  Br2  4  0.1289  0.5000  0.4359  1
  Br  Br3  4  0.1392  0.0000  0.6707  1
  Br  Br4  4  0.1652  0.0000  0.1127  1
]