data_[Cu8Sb16S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.7386]
_cell_length_b [12.4159]
_cell_length_c [16.7453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuSb2S3]
_chemical_formula_sum '[Cu8 Sb16 S24]'
_cell_volume [1191.6678]
_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  8  0.2425  0.3114  0.6857  1
  Sb  Sb1  8  0.0068  0.4403  0.3706  1
  Sb  Sb2  8  0.0169  0.1518  0.0519  1
  S  S3  8  0.0556  0.0415  0.6057  1
  S  S4  8  0.0815  0.3472  0.5598  1
  S  S5  4  0.0000  0.2960  0.2500  1
  S  S6  4  0.0000  0.4279  0.7500  1
]