data_NiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   6.36
_cell_angle_alpha   103.38
_cell_angle_beta   103.38
_cell_angle_gamma   31.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiIr2
_chemical_formula_sum   'Ni2 Ir4'
_cell_volume   82.67
_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  Ni4  1  0.62  0.0  0.79  1.0
  Ni  Ni5  1  0.65  0.0  0.82  1.0
  Ir  Ir0  1  0.3  0.0  0.14  1.0
  Ir  Ir1  1  0.39  0.0  0.7  1.0
  Ir  Ir2  1  0.03  0.0  0.07  1.0
  Ir  Ir3  1  0.26  0.0  0.13  1.0

data_NiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   5.1
_cell_length_c   6.36
_cell_angle_alpha   103.38
_cell_angle_beta   90.0
_cell_angle_gamma   105.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiIr2
_chemical_formula_sum   'Ni2 Ir4'
_cell_volume   82.67
_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  Ni0  1  0.0  0.35  0.18  1.0
  Ni  Ni1  1  0.0  0.38  0.21  1.0
  Ir  Ir2  1  0.0  0.61  0.3  1.0
  Ir  Ir3  1  0.0  0.7  0.86  1.0
  Ir  Ir4  1  0.0  0.74  0.87  1.0
  Ir  Ir5  1  0.0  0.97  0.93  1.0

Ni Ni Ir Ir Ir Ir
Ni Ni Ir Ir Ir Ir 0 1 o o o 0 3 o o o 1 3 o o o 2 5 o o o 2 4 o o o 4 5 o o o 