data_[Mg1Au1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.5269]
_cell_length_b [3.5269]
_cell_length_c [8.2790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [MgAuBr2]
_chemical_formula_sum '[Mg1 Au1 Br2]'
_cell_volume [102.9802]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5315  1
  Au  Au1  1  0.5000  0.5000  0.7180  1
  Br  Br2  1  0.0000  0.0000  0.9108  1
  Br  Br3  1  0.5000  0.5000  0.3396  1
]