data_FeNi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   130.3
_cell_angle_beta   130.3
_cell_angle_gamma   72.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi2Au
_chemical_formula_sum   'Fe1 Ni2 Au1'
_cell_volume   51.86
_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
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.89  0.0  0.81  1.0
  Ni  Ni3  1  0.0  0.89  0.81  1.0
  Au  Au0  1  0.0  0.0  0.62  1.0

data_FeNi2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   126.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeNi2Au
_chemical_formula_sum   'Fe2 Ni4 Au2'
_cell_volume   103.72
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Fe  Fe0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  4  0.14  0.05  0.08  1.0
  Au  Au2  2  0.38  0.0  0.38  1.0

Fe Ni Ni Au