data_ZrFeNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   4.2
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   100.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeNi2
_chemical_formula_sum   'Zr1 Fe1 Ni2'
_cell_volume   56.73
_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
  Zr  Zr3  1  0.85  0.1  0.3  1.0
  Fe  Fe0  1  0.84  0.0  0.02  1.0
  Ni  Ni1  1  0.65  0.1  0.74  1.0
  Ni  Ni2  1  0.2  0.0  0.22  1.0

data_ZrFeNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.2
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   100.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeNi2
_chemical_formula_sum   'Zr1 Fe1 Ni2'
_cell_volume   56.73
_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
  Zr  Zr0  1  0.85  0.1  0.3  1.0
  Fe  Fe1  1  0.84  0.0  0.02  1.0
  Ni  Ni2  1  0.2  0.0  0.22  1.0
  Ni  Ni3  1  0.65  0.1  0.74  1.0

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