data_IrW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.25
_cell_length_b   9.25
_cell_length_c   9.25
_cell_angle_alpha   158.84
_cell_angle_beta   158.84
_cell_angle_gamma   30.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrW2
_chemical_formula_sum   'Ir2 W4'
_cell_volume   103.0
_cell_formula_units_Z   2
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  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.7  0.47  1.0
  W  W2  1  0.7  0.0  0.2  1.0
  W  W3  1  0.7  0.0  0.73  1.0
  W  W4  1  0.0  0.0  0.67  1.0
  W  W5  1  0.0  0.0  0.2  1.0

data_IrW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   9.25
_cell_angle_alpha   100.58
_cell_angle_beta   100.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrW2
_chemical_formula_sum   'Ir2 W4'
_cell_volume   103.0
_cell_formula_units_Z   2
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  0.0  0.0  1.0
  Ir  Ir1  1  0.77  0.47  0.77  1.0
  W  W2  1  0.2  0.2  0.2  1.0
  W  W3  1  0.2  0.5  0.5  1.0
  W  W4  1  0.67  0.67  0.67  1.0
  W  W5  1  0.73  0.03  0.03  1.0

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