data_[Mg4Bi2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Bi  2.0200  1.6000  1.0350
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6687]
_cell_length_b [6.9168]
_cell_length_c [8.9662]
_cell_angle_alpha [89.1548]
_cell_angle_beta [87.1599]
_cell_angle_gamma [89.9886]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg2BiBr]
_chemical_formula_sum '[Mg4 Bi2 Br2]'
_cell_volume [289.1517]
_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  0.2367  0.0100  0.6435  1.0
  Mg  Mg1  2  0.2369  0.4853  0.6431  1.0
  Bi  Bi2  2  0.2629  0.2524  0.3621  1.0
  Br  Br3  2  0.2164  0.2437  0.8614  1.0
]