data_Ir2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   56.71
_cell_angle_beta   56.71
_cell_angle_gamma   56.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2S3
_chemical_formula_sum   'Ir4 S6'
_cell_volume   166.67
_cell_formula_units_Z   2
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  0.55  1.0
  Ir  Ir1  1  0.0  0.0  0.32  1.0
  Ir  Ir2  1  0.0  0.0  0.59  1.0
  Ir  Ir3  1  0.0  0.0  0.36  1.0
  S  S4  1  0.88  0.19  0.28  1.0
  S  S5  1  0.89  0.07  0.28  1.0
  S  S6  1  0.23  0.74  0.28  1.0
  S  S7  1  0.77  0.26  0.63  1.0
  S  S8  1  0.11  0.93  0.63  1.0
  S  S9  1  0.12  0.81  0.63  1.0

data_Ir2S3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.34
_cell_angle_alpha   61.64
_cell_angle_beta   61.64
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ir2S3
_chemical_formula_sum   'Ir4 S6'
_cell_volume   166.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.36  0.14  1.0
  Ir  Ir1  2  0.0  0.41  0.09  1.0
  S  S2  2  0.07  0.33  0.21  1.0
  S  S3  2  0.19  0.33  0.1  1.0
  S  S4  2  0.26  0.67  0.79  1.0

Ir Ir Ir Ir S S S S S S