data_[Cu8Ge4S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.4766]
_cell_length_b [11.2974]
_cell_length_c [6.5153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cu2GeS3]
_chemical_formula_sum '[Cu8 Ge4 S12]'
_cell_volume [450.3246]
_cell_formula_units_Z [4]
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  0.1147  0.0846  0.3599  1.0
  Cu  Cu1  4  0.1212  0.2518  0.8598  1.0
  Ge  Ge2  4  0.1360  0.4125  0.3792  1.0
  S  S3  4  0.0020  0.0846  0.9859  1.0
  S  S4  4  0.4948  0.0833  0.4924  1.0
  S  S5  4  0.4973  0.2480  0.9878  1.0
]