data_[As4Ir4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.8500]
_cell_length_b [5.8534]
_cell_length_c [5.8458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [AsIrS]
_chemical_formula_sum '[As4 Ir4 S4]'
_cell_volume [200.1716]
_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
[
  As  As0  4  0.1175  0.6332  0.8852  1.0
  Ir  Ir1  4  0.0028  0.2446  0.0016  1.0
  S  S2  4  0.1131  0.1350  0.6155  1.0
]