data_Ir2PbW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.96
_cell_angle_alpha   99.77
_cell_angle_beta   99.77
_cell_angle_gamma   33.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2PbW
_chemical_formula_sum   'Ir2 Pb1 W1'
_cell_volume   67.58
_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
  Ir  Ir0  1  0.66  0.0  0.88  1.0
  Ir  Ir1  1  0.93  0.0  0.22  1.0
  Pb  Pb2  1  0.33  0.0  0.44  1.0
  W  W3  1  0.74  0.0  0.68  1.0

data_Ir2PbW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.96
_cell_length_c   4.99
_cell_angle_alpha   99.77
_cell_angle_beta   106.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2PbW
_chemical_formula_sum   'Ir2 Pb1 W1'
_cell_volume   67.58
_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
  Ir  Ir0  1  0.0  0.22  0.93  1.0
  Ir  Ir1  1  0.0  0.88  0.66  1.0
  Pb  Pb2  1  0.0  0.44  0.33  1.0
  W  W3  1  0.0  0.68  0.74  1.0

Ir Ir Pb W
Ir Ir Pb W 0 3 o o o 0 1 o o + 0 2 o o o 1 2 + o o 2 3 o o o 