data_Ir2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56
_cell_length_b   6.07
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2S3
_chemical_formula_sum   'Ir8 S12'
_cell_volume   321.57
_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  0.93  0.54  0.29  1.0
  Ir  Ir1  1  0.35  0.55  0.19  1.0
  Ir  Ir2  1  0.2  0.55  0.91  1.0
  Ir  Ir3  1  0.63  0.54  0.01  1.0
  Ir  Ir4  1  0.63  0.52  0.91  1.0
  Ir  Ir5  1  0.2  0.51  0.01  1.0
  Ir  Ir6  1  0.35  0.51  0.29  1.0
  Ir  Ir7  1  0.93  0.52  0.19  1.0
  S  S8  1  0.28  0.7  0.53  1.0
  S  S9  1  0.99  0.4  0.43  1.0
  S  S10  1  0.56  0.4  0.67  1.0
  S  S11  1  0.27  0.7  0.76  1.0
  S  S12  1  0.27  0.37  0.67  1.0
  S  S13  1  0.56  0.67  0.76  1.0
  S  S14  1  0.99  0.67  0.53  1.0
  S  S15  1  0.28  0.37  0.43  1.0
  S  S16  1  0.0  0.27  0.65  1.0
  S  S17  1  0.28  0.76  0.55  1.0
  S  S18  1  0.0  0.79  0.55  1.0
  S  S19  1  0.28  0.3  0.65  1.0

data_Ir2S3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.07
_cell_length_b   6.2
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2S3
_chemical_formula_sum   'Ir8 S12'
_cell_volume   321.57
_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  0.51  0.01  0.2  1.0
  Ir  Ir1  1  0.51  0.29  0.35  1.0
  Ir  Ir2  1  0.52  0.19  0.93  1.0
  Ir  Ir3  1  0.52  0.91  0.63  1.0
  Ir  Ir4  1  0.54  0.01  0.63  1.0
  Ir  Ir5  1  0.54  0.29  0.93  1.0
  Ir  Ir6  1  0.55  0.19  0.35  1.0
  Ir  Ir7  1  0.55  0.91  0.2  1.0
  S  S8  1  0.27  0.65  -0.0  1.0
  S  S9  1  0.3  0.65  0.28  1.0
  S  S10  1  0.37  0.43  0.28  1.0
  S  S11  1  0.37  0.67  0.27  1.0
  S  S12  1  0.4  0.43  0.99  1.0
  S  S13  1  0.4  0.67  0.56  1.0
  S  S14  1  0.67  0.53  0.99  1.0
  S  S15  1  0.67  0.76  0.56  1.0
  S  S16  1  0.7  0.53  0.28  1.0
  S  S17  1  0.7  0.76  0.27  1.0
  S  S18  1  0.76  0.55  0.28  1.0
  S  S19  1  0.79  0.55  -0.0  1.0

Ir Ir Ir Ir Ir Ir Ir Ir S S S S S S S S S S S S