data_Ni2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   6.12
_cell_angle_alpha   105.55
_cell_angle_beta   105.55
_cell_angle_gamma   31.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2Ir
_chemical_formula_sum   'Ni4 Ir2'
_cell_volume   73.79
_cell_formula_units_Z   2
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  0.41  0.0  0.1  1.0
  Ni  Ni3  1  0.15  0.0  0.19  1.0
  Ni  Ni4  1  0.61  0.0  0.69  1.0
  Ni  Ni5  1  0.35  0.0  0.78  1.0
  Ir  Ir0  1  0.16  0.0  0.04  1.0
  Ir  Ir1  1  0.6  0.0  0.84  1.0

data_Ni2Ir
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.65
_cell_length_b   4.91
_cell_length_c   6.12
_cell_angle_alpha   105.55
_cell_angle_beta   90.0
_cell_angle_gamma   105.67
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ni2Ir
_chemical_formula_sum   'Ni4 Ir2'
_cell_volume   73.79
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.27  0.25  1.0
  Ni  Ni1  2  0.0  0.47  0.84  1.0
  Ir  Ir2  2  0.0  0.28  0.1  1.0

Ni Ni Ni Ni Ir Ir