data_IrRuW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.28
_cell_length_b   9.28
_cell_length_c   9.28
_cell_angle_alpha   17.28
_cell_angle_beta   17.28
_cell_angle_gamma   17.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRuW2
_chemical_formula_sum   'Ir1 Ru1 W2'
_cell_volume   61.58
_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  0.0  0.74  1.0
  Ru  Ru1  1  0.0  0.0  0.53  1.0
  W  W2  1  0.0  0.0  0.11  1.0
  W  W3  1  0.0  0.0  0.76  1.0

data_IrRuW2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.83
_cell_length_b   2.79
_cell_length_c   9.28
_cell_angle_alpha   90.0
_cell_angle_beta   99.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   IrRuW2
_chemical_formula_sum   'Ir2 Ru2 W4'
_cell_volume   123.17
_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
  Ir  Ir0  2  -0.0  0.0  0.26  1.0
  Ru  Ru1  2  -0.0  0.0  0.47  1.0
  W  W2  2  -0.0  0.0  0.24  1.0
  W  W3  2  -0.0  0.0  0.89  1.0

Ir Ru W W
Ir Ru W W 0 3 o o o 0 1 o o o 1 3 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o - 