data_MgAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82
_cell_length_b   8.82
_cell_length_c   8.82
_cell_angle_alpha   152.86
_cell_angle_beta   152.86
_cell_angle_gamma   38.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAu3
_chemical_formula_sum   'Mg2 Au6'
_cell_volume   142.36
_cell_formula_units_Z   2
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  Mg6  1  0.0  0.0  0.2  1.0
  Mg  Mg7  1  0.0  0.0  0.43  1.0
  Au  Au0  1  0.0  0.07  0.0  1.0
  Au  Au1  1  0.0  0.0  0.05  1.0
  Au  Au2  1  0.0  0.0  0.59  1.0
  Au  Au3  1  0.0  0.07  0.16  1.0
  Au  Au4  1  0.07  0.0  0.16  1.0
  Au  Au5  1  0.07  0.0  0.0  1.0

data_MgAu3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   109.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgAu3
_chemical_formula_sum   'Mg4 Au12'
_cell_volume   284.72
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.57  1.0
  Mg  Mg1  2  0.0  0.0  0.8  1.0
  Au  Au2  4  0.03  0.03  0.07  1.0
  Au  Au3  4  0.03  0.03  0.91  1.0
  Au  Au4  2  0.0  0.0  0.41  1.0
  Au  Au5  2  0.0  0.0  0.95  1.0

Mg Mg Au Au Au Au Au Au