data_Mg2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Au
_chemical_formula_sum   'Mg4 Au2'
_cell_volume   114.53
_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  Mg2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.0  0.0  0.96  1.0
  Mg  Mg4  1  0.0  0.73  0.48  1.0
  Mg  Mg5  1  0.36  0.36  0.44  1.0
  Au  Au0  1  0.0  0.73  0.44  1.0
  Au  Au1  1  0.36  0.36  0.48  1.0

data_Mg2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Au
_chemical_formula_sum   'Mg4 Au2'
_cell_volume   114.53
_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  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.96  1.0
  Mg  Mg2  1  0.0  0.73  0.48  1.0
  Mg  Mg3  1  0.36  0.36  0.44  1.0
  Au  Au4  1  0.0  0.73  0.44  1.0
  Au  Au5  1  0.36  0.36  0.48  1.0

Mg Mg Mg Mg Au Au
Mg Mg Mg Mg Au Au 0 1 o o - 2 4 o o o 3 5 o o o 