data_IrW2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   2.88
_cell_angle_alpha   96.6
_cell_angle_beta   96.6
_cell_angle_gamma   114.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrW2Se
_chemical_formula_sum   'Ir1 W2 Se1'
_cell_volume   63.61
_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  0.69  0.0  0.0  1.0
  W  W2  1  0.04  0.1  0.41  1.0
  W  W3  1  0.04  0.9  0.41  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_IrW2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   114.58
_cell_angle_beta   96.6
_cell_angle_gamma   96.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrW2Se
_chemical_formula_sum   'Ir1 W2 Se1'
_cell_volume   63.61
_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  0.69  0.0  1.0
  W  W1  1  0.41  0.04  0.1  1.0
  W  W2  1  0.41  0.04  0.9  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ir W W Se