data_IrAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   3.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrAuSe2
_chemical_formula_sum   'Ir1 Au1 Se2'
_cell_volume   70.49
_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  Ir1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.99  0.0  0.0  1.0
  Se  Se2  1  0.49  0.85  0.6  1.0
  Se  Se3  1  0.49  0.15  0.6  1.0

data_IrAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   102.19
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrAuSe2
_chemical_formula_sum   'Ir1 Au1 Se2'
_cell_volume   70.49
_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  0.0  1.0
  Au  Au1  1  0.0  0.99  0.0  1.0
  Se  Se2  1  0.6  0.49  0.15  1.0
  Se  Se3  1  0.6  0.49  0.85  1.0

Ir Au Se Se