data_Mg3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   146.06
_cell_angle_beta   64.06
_cell_angle_gamma   127.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Au
_chemical_formula_sum   'Mg3 Au1'
_cell_volume   80.73
_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  Mg1  1  0.0  0.46  0.68  1.0
  Mg  Mg2  1  0.0  0.0  0.79  1.0
  Mg  Mg3  1  0.0  0.18  0.68  1.0
  Au  Au0  1  0.66  0.0  0.05  1.0

data_Mg3Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.04
_cell_length_c   5.69
_cell_angle_alpha   116.28
_cell_angle_beta   106.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Au
_chemical_formula_sum   'Mg3 Au1'
_cell_volume   80.73
_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  0.21  0.21  1.0
  Mg  Mg1  1  0.18  0.51  0.51  1.0
  Mg  Mg2  1  0.46  0.79  0.79  1.0
  Au  Au3  1  0.34  0.95  0.29  1.0

Mg Mg Mg Au
Mg Mg Mg Au 0 2 o o o 1 2 o o o 1 3 - o + 