data_Mn2NiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   3.53
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2NiAu
_chemical_formula_sum   'Mn2 Ni1 Au1'
_cell_volume   58.79
_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
  Mn  Mn1  1  0.0  0.0  0.01  1.0
  Mn  Mn2  1  0.47  0.77  0.6  1.0
  Ni  Ni3  1  0.0  0.0  0.62  1.0
  Au  Au0  1  0.47  0.77  0.26  1.0

data_Mn2NiAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   3.53
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2NiAu
_chemical_formula_sum   'Mn2 Ni1 Au1'
_cell_volume   58.79
_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
  Mn  Mn0  1  0.0  0.0  0.01  1.0
  Mn  Mn1  1  0.47  0.77  0.6  1.0
  Ni  Ni2  1  0.0  0.0  0.62  1.0
  Au  Au3  1  0.47  0.77  0.26  1.0

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