data_MgNi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   3.56
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2Au
_chemical_formula_sum   'Mg1 Ni2 Au1'
_cell_volume   56.44
_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  0.0  0.34  1.0
  Ni  Ni2  1  0.41  0.78  0.12  1.0
  Ni  Ni3  1  0.0  0.0  0.25  1.0
  Au  Au0  1  0.41  0.78  0.75  1.0

data_MgNi2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   3.56
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2Au
_chemical_formula_sum   'Mg1 Ni2 Au1'
_cell_volume   56.44
_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  0.0  0.34  1.0
  Ni  Ni1  1  0.0  0.0  0.25  1.0
  Ni  Ni2  1  0.41  0.78  0.12  1.0
  Au  Au3  1  0.41  0.78  0.75  1.0

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