data_Fe2NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.6
_cell_length_b   3.6
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2NiMo
_chemical_formula_sum   'Fe2 Ni1 Mo1'
_cell_volume   49.06
_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  Fe0  1  0.3  0.8  0.21  1.0
  Fe  Fe1  1  0.3  0.8  0.03  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.62  1.0

data_Fe2NiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   3.6
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2NiMo
_chemical_formula_sum   'Fe2 Ni1 Mo1'
_cell_volume   49.06
_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  Fe0  1  0.3  0.8  0.03  1.0
  Fe  Fe1  1  0.3  0.8  0.21  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.62  1.0

Fe Fe Ni Mo
Fe Fe Ni Mo 0 1 o o o 0 3 o + o 1 2 o + o 1 3 o + - 2 3 o o - 3 3 + o o 