data_[Mg4Sb4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sb  2.0500  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8402]
_cell_length_b [3.9467]
_cell_length_c [13.5747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7128]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgSbBr]
_chemical_formula_sum '[Mg4 Sb4 Br4]'
_cell_volume [365.2286]
_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  0.1293  0.5000  0.2735  1
  Sb  Sb1  4  0.1785  0.5000  0.5723  1
  Br  Br2  4  0.0558  0.0000  0.8366  1
]