data_[Mg8Bi4Br4]
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 [C2/m]
_cell_length_a [14.6751]
_cell_length_b [4.2112]
_cell_length_c [7.2528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3858]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2BiBr]
_chemical_formula_sum '[Mg8 Bi4 Br4]'
_cell_volume [425.3394]
_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  0.2458  0.5000  0.3057  1
  Mg  Mg1  2  0.0000  0.5000  0.0000  1
  Mg  Mg2  2  0.0000  0.5000  0.5000  1
  Bi  Bi3  4  0.0985  0.0000  0.3079  1
  Br  Br4  4  0.1564  0.5000  0.8390  1
]