data_[Cr4Br4Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0578]
_cell_length_b [10.8490]
_cell_length_c [6.4448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrBrCl2]
_chemical_formula_sum '[Cr4 Br4 Cl8]'
_cell_volume [403.7158]
_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
[
  Cr  Cr0  4  0.0000  0.1697  0.0000  1
  Br  Br1  4  0.2233  0.0000  0.2346  1
  Cl  Cl2  8  0.2493  0.1819  0.7832  1
]