data_[In6Ir6S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.0552]
_cell_length_b [6.5068]
_cell_length_c [5.7609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [InIrS]
_chemical_formula_sum '[In6 Ir6 S6]'
_cell_volume [339.4361]
_cell_formula_units_Z [6]
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
[
  In  In0  4  0.1646  0.4067  0.6654  1.0
  In  In1  2  0.0000  0.9042  0.8487  1.0
  Ir  Ir2  4  0.1665  0.7779  0.4807  1.0
  Ir  Ir3  2  0.0000  0.2603  0.0505  1.0
  S  S4  4  0.1782  0.1304  0.3035  1.0
  S  S5  2  0.0000  0.6454  0.2017  1.0
]