data_Ni5Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   3.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni5Ir
_chemical_formula_sum   'Ni5 Ir1'
_cell_volume   73.06
_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  0.15  0.99  1.0  1.0
  Ni  Ni2  1  0.3  0.33  0.0  1.0
  Ni  Ni3  1  0.85  0.99  1.0  1.0
  Ni  Ni4  1  0.3  0.0  1.0  1.0
  Ni  Ni5  1  0.0  0.65  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_Ni5Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.6
_cell_length_b   3.99
_cell_length_c   4.6
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ni5Ir
_chemical_formula_sum   'Ni5 Ir1'
_cell_volume   73.06
_cell_formula_units_Z   1
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  1  0.0  0.0  0.65  1.0
  Ni  Ni1  1  0.15  0.0  0.99  1.0
  Ni  Ni2  1  0.3  0.0  0.0  1.0
  Ni  Ni3  1  0.3  0.0  0.33  1.0
  Ni  Ni4  1  0.85  0.0  0.99  1.0
  Ir  Ir5  1  0.0  0.0  0.0  1.0

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