data_[Cu2Ag8Sn6Se16]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0547]
_cell_length_b [7.9337]
_cell_length_c [8.0455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuAg4Sn3Se8]
_chemical_formula_sum '[Cu2 Ag8 Sn6 Se16]'
_cell_volume [736.9557]
_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  0.0000  1.0
  Ag  Ag2  2  0.0000  0.0000  0.0000  1.0
  Ag  Ag3  2  0.0000  0.5000  0.0000  1.0
  Sn  Sn4  4  0.2500  0.2500  0.5000  1.0
  Sn  Sn5  2  0.0000  0.5000  0.5000  1.0
  Se  Se6  8  0.0007  0.2168  0.7230  1.0
  Se  Se7  4  0.2219  0.5000  0.2191  1.0
  Se  Se8  4  0.2498  0.0000  0.2442  1.0
]