data_[Cu6Ag6S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.8272]
_cell_length_b [10.5626]
_cell_length_c [18.7855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuAgS]
_chemical_formula_sum '[Cu6 Ag6 S6]'
_cell_volume [1156.2517]
_cell_formula_units_Z [6]
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  4  0.1943  0.3483  0.4580  1
  Cu  Cu1  2  0.3147  0.0000  0.4559  1
  Ag  Ag2  4  0.4249  0.1348  0.5851  1
  Ag  Ag3  2  0.3318  0.5000  0.5786  1
  S  S4  4  0.0748  0.1594  0.4977  1
  S  S5  2  0.1156  0.5000  0.3836  1
]