data_[Cu2Ir2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.3483]
_cell_length_b [3.6126]
_cell_length_c [6.2049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuIrS2]
_chemical_formula_sum '[Cu2 Ir2 S4]'
_cell_volume [136.7358]
_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
[
  Cu  Cu0  2  0.4228  0.0000  0.9074  1
  Ir  Ir1  2  0.2150  0.0000  0.4616  1
  S  S2  2  0.4486  0.5000  0.6701  1
  S  S3  2  0.4975  0.0000  0.2728  1
]