data_MgFeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   3.95
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFeAu2
_chemical_formula_sum   'Mg1 Fe1 Au2'
_cell_volume   67.25
_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  Mg3  1  0.0  0.0  0.34  1.0
  Fe  Fe2  1  0.49  0.98  0.75  1.0
  Au  Au0  1  0.49  0.98  0.6  1.0
  Au  Au1  1  0.0  0.0  0.61  1.0

data_MgFeAu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.95
_cell_length_b   2.97
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MgFeAu2
_chemical_formula_sum   'Mg1 Fe1 Au2'
_cell_volume   67.25
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.34  1.0
  Fe  Fe1  1  0.98  0.5  0.75  1.0
  Au  Au2  1  0.0  0.0  0.61  1.0
  Au  Au3  1  0.98  0.5  0.6  1.0

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