data_[Cr6Ir1S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.0633]
_cell_length_b [6.0633]
_cell_length_c [3.7746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Cr6IrS2]
_chemical_formula_sum '[Cr6 Ir1 S2]'
_cell_volume [120.1753]
_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
[
  Cr  Cr0  3  0.0000  0.4061  0.5000  1
  Cr  Cr1  3  0.0000  0.7372  0.0000  1
  Ir  Ir2  1  0.0000  0.0000  0.5000  1
  S  S3  2  0.3333  0.6667  0.0000  1
]