data_[Ga2Ir4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.0078]
_cell_length_b [7.0078]
_cell_length_c [4.9562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [GaIr2S3]
_chemical_formula_sum '[Ga2 Ir4 S6]'
_cell_volume [210.7855]
_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
[
  Ga  Ga0  2  0.3333  0.6667  0.6638  1
  Ir  Ir1  3  0.0000  0.5000  0.0000  1
  Ir  Ir2  1  0.0000  0.0000  0.0000  1
  S  S3  6  0.1717  0.3434  0.2487  1
]