data_[Mg2Cr2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cr  1.6600  1.4000  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.2798]
_cell_length_b [3.8943]
_cell_length_c [18.0432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgCrBr4]
_chemical_formula_sum '[Mg2 Cr2 Br8]'
_cell_volume [933.1024]
_cell_formula_units_Z [2]
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
[
  Mg  Mg0  2  0.1260  0.7500  0.5011  1
  Cr  Cr1  2  0.3753  0.2500  0.5013  1
  Br  Br2  2  0.0400  0.2500  0.5840  1
  Br  Br3  2  0.2127  0.2500  0.4180  1
  Br  Br4  2  0.2921  0.7500  0.5843  1
  Br  Br5  2  0.4608  0.7500  0.4185  1
]