data_[Mg4In4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6423]
_cell_length_b [4.0105]
_cell_length_c [15.6590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgInBr3]
_chemical_formula_sum '[Mg4 In4 Br12]'
_cell_volume [605.5354]
_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  0.1615  0.2500  0.5533  1.0
  In  In1  4  0.0284  0.7500  0.8244  1.0
  Br  Br2  4  0.0201  0.2500  0.4009  1.0
  Br  Br3  4  0.1749  0.2500  0.9974  1.0
  Br  Br4  4  0.2262  0.7500  0.2066  1.0
]