data_[Mg4Ge4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ge  2.0100  1.2500  0.7700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [14.6295]
_cell_length_b [3.5075]
_cell_length_c [6.0888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [MgGeBr]
_chemical_formula_sum '[Mg4 Ge4 Br4]'
_cell_volume [312.4325]
_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  0.3626  0.0000  0.7457  1
  Ge  Ge1  2  0.0000  0.0000  0.6049  1
  Ge  Ge2  2  0.5000  0.0000  0.4127  1
  Br  Br3  4  0.2481  0.0000  0.0788  1
]