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 [P2/m]
_cell_length_a [6.1563]
_cell_length_b [3.6171]
_cell_length_c [6.3487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CuIrS2]
_chemical_formula_sum '[Cu2 Ir2 S4]'
_cell_volume [137.0110]
_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  0.0558  0.5000  0.8044  1.0
  Ir  Ir1  1  0.5000  0.0000  0.5000  1.0
  Ir  Ir2  1  0.5000  0.5000  0.0000  1.0
  S  S3  2  0.2975  0.0000  0.7763  1.0
  S  S4  2  0.3100  0.5000  0.2876  1.0
]