data_Mg2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   7.97
_cell_angle_alpha   116.82
_cell_angle_beta   116.82
_cell_angle_gamma   48.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AuBr
_chemical_formula_sum   'Mg2 Au1 Br1'
_cell_volume   101.69
_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  Mg2  1  0.46  0.0  0.75  1.0
  Mg  Mg3  1  0.68  0.0  0.18  1.0
  Au  Au0  1  0.03  0.0  0.46  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Mg2AuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   4.43
_cell_length_c   7.16
_cell_angle_alpha   83.33
_cell_angle_beta   75.3
_cell_angle_gamma   65.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AuBr
_chemical_formula_sum   'Mg2 Au1 Br1'
_cell_volume   101.69
_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  0.0  0.5  0.18  1.0
  Mg  Mg1  1  0.0  0.71  0.75  1.0
  Au  Au2  1  0.0  0.56  0.46  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Mg Mg Au Br