data_Ni3Ir4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.38
_cell_length_b   9.38
_cell_length_c   9.38
_cell_angle_alpha   160.41
_cell_angle_beta   160.41
_cell_angle_gamma   27.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Ir4
_chemical_formula_sum   'Ni3 Ir4'
_cell_volume   92.74
_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  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.0  0.0  0.16  1.0
  Ni  Ni6  1  0.0  0.0  0.06  1.0
  Ir  Ir0  1  0.0  0.0  0.66  1.0
  Ir  Ir1  1  0.0  0.0  0.8  1.0
  Ir  Ir2  1  0.0  0.0  0.41  1.0
  Ir  Ir3  1  0.0  0.0  0.55  1.0

data_Ni3Ir4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   9.38
_cell_angle_alpha   90.0
_cell_angle_beta   103.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ni3Ir4
_chemical_formula_sum   'Ni6 Ir8'
_cell_volume   185.49
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  1.0
  Ni  Ni1  2  0.06  0.0  0.06  1.0
  Ni  Ni2  2  0.16  0.0  0.16  1.0
  Ir  Ir3  2  0.05  0.5  0.55  1.0
  Ir  Ir4  2  0.16  0.5  0.66  1.0
  Ir  Ir5  2  0.3  0.5  0.8  1.0
  Ir  Ir6  2  0.41  0.0  0.41  1.0

Ni Ni Ni Ir Ir Ir Ir