data_Nb2IrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   4.95
_cell_angle_alpha   100.79
_cell_angle_beta   100.79
_cell_angle_gamma   32.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2IrW
_chemical_formula_sum   'Nb2 Ir1 W1'
_cell_volume   67.04
_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  Nb1  1  0.61  0.0  0.59  1.0
  Nb  Nb2  1  0.18  0.0  0.26  1.0
  Ir  Ir0  1  0.39  0.0  0.43  1.0
  W  W3  1  0.0  0.0  0.0  1.0

data_Nb2IrW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.95
_cell_length_c   5.08
_cell_angle_alpha   100.79
_cell_angle_beta   106.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2IrW
_chemical_formula_sum   'Nb2 Ir1 W1'
_cell_volume   67.04
_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  Nb0  1  0.0  0.26  0.18  1.0
  Nb  Nb1  1  0.0  0.59  0.61  1.0
  Ir  Ir2  1  0.0  0.43  0.39  1.0
  W  W3  1  0.0  0.0  0.0  1.0

Nb Nb Ir W
Nb Nb Ir W 0 2 o o o 1 3 o o o 1 2 o o o 