data_[Cu2Ag8Bi6S16]
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
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9403]
_cell_length_b [7.8554]
_cell_length_c [7.6363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuAg4Bi3S8]
_chemical_formula_sum '[Cu2 Ag8 Bi6 S16]'
_cell_volume [702.8532]
_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  0.0000  0.0000  0.5000  1.0
  Ag  Ag1  4  0.2500  0.2500  0.5000  1.0
  Ag  Ag2  2  0.0000  0.0000  0.0000  1.0
  Ag  Ag3  2  0.0000  0.5000  0.0000  1.0
  Bi  Bi4  4  0.2500  0.2500  0.0000  1.0
  Bi  Bi5  2  0.0000  0.5000  0.5000  1.0
  S  S6  8  0.0072  0.2006  0.7227  1.0
  S  S7  4  0.2055  0.5000  0.2165  1.0
  S  S8  4  0.2423  0.5000  0.7272  1.0
]