data_[Mg4Co4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Co  1.8800  1.3500  0.7683
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4252]
_cell_length_b [3.3467]
_cell_length_c [12.1260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgCoBr]
_chemical_formula_sum '[Mg4 Co4 Br4]'
_cell_volume [260.7497]
_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
[
  Mg  Mg0  4  0.2247  0.2500  0.1494  1
  Co  Co1  4  0.1043  0.7500  0.9800  1
  Br  Br2  4  0.1093  0.7500  0.3333  1
]