data_Mg3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   25.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Au
_chemical_formula_sum   'Mg3 Au1'
_cell_volume   456.23
_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  0.33  0.67  0.04  1.0
  Mg  Mg1  1  0.67  0.33  0.09  1.0
  Mg  Mg2  1  0.33  0.67  0.15  1.0
  Au  Au3  1  0.0  0.0  0.09  1.0

Mg Mg Mg Au 0 1 - o o 0 1 o + o 0 1 o o o 0 3 o + o 0 3 o o o 0 3 + + o 0 2 o o o 1 3 o o o 1 3 + + o 1 3 + o o 1 2 o o o 1 2 o - o 1 2 + o o 2 3 o + o 2 3 o o o 2 3 + + o 
data_Mg3Au
_symmetry_space_group_name_H-M   P-6m2
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   25.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   187
_chemical_formula_structural   Mg3Au
_chemical_formula_sum   'Mg3 Au1'
_cell_volume   456.23
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x+y, -x, -z'
  3  '-y, x-y, z'
  4  'x, y, -z'
  5  '-x+y, -x, z'
  6  '-y, x-y, -z'
  7  '-y, -x, -z'
  8  'x, x-y, z'
  9  '-x+y, y, -z'
  10  '-y, -x, z'
  11  'x, x-y, -z'
  12  '-x+y, 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  2  0.33  0.67  0.94  1.0
  Mg  Mg1  1  0.67  0.33  0.0  1.0
  Au  Au2  1  0.0  0.0  0.0  1.0
