data_[Cu24As8S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.9694]
_cell_length_b [9.9694]
_cell_length_c [9.9694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Cu3AsS3]
_chemical_formula_sum '[Cu24 As8 S24]'
_cell_volume [990.8588]
_cell_formula_units_Z [8]
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  12  0.0000  0.0000  0.1815  1
  Cu  Cu1  12  0.0000  0.2500  0.5000  1
  As  As2  8  0.2380  0.7620  0.7620  1
  S  S3  24  0.1137  0.1137  0.6478  1
]