data_NiIrOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   4.51
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiIrOs2
_chemical_formula_sum   'Ni1 Ir1 Os2'
_cell_volume   56.4
_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
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.36  0.25  0.0  1.0
  Os  Os2  1  0.0  0.25  0.29  1.0
  Os  Os3  1  0.36  0.0  0.29  1.0

data_NiIrOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.51
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiIrOs2
_chemical_formula_sum   'Ni1 Ir1 Os2'
_cell_volume   56.4
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  -0.0  0.25  0.29  1.0
  Os  Os2  1  0.36  0.0  0.29  1.0
  Ir  Ir3  1  0.36  0.25  -0.0  1.0

Ni Ir Os Os
Ni Ir Os Os 0 3 o o o 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o o 2 3 o o o 