data_Nb2MoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2MoIr
_chemical_formula_sum   'Nb2 Mo1 Ir1'
_cell_volume   67.16
_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
  Nb  Nb2  1  0.39  0.39  0.62  1.0
  Nb  Nb3  1  0.0  0.0  0.36  1.0
  Mo  Mo1  1  0.0  0.0  0.28  1.0
  Ir  Ir0  1  0.39  0.39  0.42  1.0

data_Nb2MoIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2MoIr
_chemical_formula_sum   'Nb4 Mo2 Ir2'
_cell_volume   134.32
_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
  Nb  Nb0  2  0.0  0.0  0.36  1.0
  Nb  Nb1  2  0.39  0.0  0.62  1.0
  Mo  Mo2  2  0.0  0.0  0.28  1.0
  Ir  Ir3  2  0.39  0.0  0.42  1.0

Nb Nb Mo Ir
Nb Nb Mo Ir 0 3 o o o 1 2 o o o 1 3 o o o 1 3 o - o 1 3 - o o 2 3 o o o 