data_[Cu6Ge2Se6S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.7697]
_cell_length_b [7.8391]
_cell_length_c [6.7176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cu3GeSe3S]
_chemical_formula_sum '[Cu6 Ge2 Se6 S2]'
_cell_volume [334.4652]
_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  4  0.4947  0.2375  0.4893  1
  Cu  Cu1  2  0.0144  0.0000  0.0102  1
  Ge  Ge2  2  0.4951  0.0000  0.0060  1
  Se  Se3  4  0.3733  0.2528  0.7470  1
  Se  Se4  2  0.3800  0.5000  0.2600  1
  S  S5  2  0.3746  0.0000  0.2513  1
]