data_IrW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   8.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrW2
_chemical_formula_sum   'Ir4 W8'
_cell_volume   196.08
_cell_formula_units_Z   4
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  0.99  0.55  1.0
  Ir  Ir1  1  0.0  0.99  0.66  1.0
  Ir  Ir2  1  0.59  0.5  0.76  1.0
  Ir  Ir3  1  0.59  0.5  0.87  1.0
  W  W4  1  0.0  0.0  0.0  1.0
  W  W5  1  0.0  0.0  0.21  1.0
  W  W6  1  0.0  0.53  0.31  1.0
  W  W7  1  0.73  0.73  0.31  1.0
  W  W8  1  0.32  0.76  0.1  1.0
  W  W9  1  0.27  0.73  0.31  1.0
  W  W10  1  0.86  0.76  0.1  1.0
  W  W11  1  0.59  0.96  0.1  1.0

data_IrW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   8.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrW2
_chemical_formula_sum   'Ir4 W8'
_cell_volume   196.08
_cell_formula_units_Z   4
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  0.99  0.55  1.0
  Ir  Ir1  1  0.0  0.99  0.66  1.0
  Ir  Ir2  1  0.59  0.5  0.76  1.0
  Ir  Ir3  1  0.59  0.5  0.87  1.0
  W  W4  1  0.0  0.0  0.0  1.0
  W  W5  1  0.0  0.0  0.21  1.0
  W  W6  1  0.0  0.53  0.31  1.0
  W  W7  1  0.27  0.73  0.31  1.0
  W  W8  1  0.32  0.76  0.1  1.0
  W  W9  1  0.59  0.96  0.1  1.0
  W  W10  1  0.73  0.73  0.31  1.0
  W  W11  1  0.86  0.76  0.1  1.0

Ir Ir Ir Ir W W W W W W W W
Ir Ir Ir Ir W W W W W W W W 0 1 o o o 2 3 o o o 4 10 - - o 5 10 - - o 5 7 - - o 6 9 o o o 7 10 o o o 8 11 o o o 