data_IrWSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   5.21
_cell_angle_alpha   97.0
_cell_angle_beta   97.0
_cell_angle_gamma   39.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrWSe2
_chemical_formula_sum   'Ir1 W1 Se2'
_cell_volume   68.37
_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  0.97  0.0  0.59  1.0
  W  W3  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.97  0.0  0.98  1.0
  Se  Se2  1  0.98  0.0  0.19  1.0

data_IrWSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.62
_cell_length_b   3.07
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   97.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   IrWSe2
_chemical_formula_sum   'Ir2 W2 Se4'
_cell_volume   136.75
_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  0.03  0.0  0.41  1.0
  W  W1  2  0.01  0.0  0.0  1.0
  Se  Se2  2  0.02  0.0  0.81  1.0
  Se  Se3  2  0.03  0.0  0.02  1.0

Ir W Se Se