data_NiPIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   133.52
_cell_angle_beta   133.52
_cell_angle_gamma   67.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPIr2
_chemical_formula_sum   'Ni1 P1 Ir2'
_cell_volume   52.84
_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  Ni2  1  0.0  0.85  0.94  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.85  0.0  0.94  1.0
  Ir  Ir1  1  0.0  0.0  0.88  1.0

data_NiPIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   4.68
_cell_angle_alpha   113.24
_cell_angle_beta   113.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPIr2
_chemical_formula_sum   'Ni1 P1 Ir2'
_cell_volume   52.84
_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  0.9  0.85  0.9  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.06  0.0  0.9  1.0
  Ir  Ir3  1  0.12  0.0  0.12  1.0

Ni P Ir Ir