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 [Cmc2_1]
_cell_length_a [11.2386]
_cell_length_b [6.5243]
_cell_length_c [6.2335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cu2GeS3]
_chemical_formula_sum '[Cu8 Ge4 S12]'
_cell_volume [457.0681]
_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  8  0.1649  0.1654  0.9903  1.0
  Ge  Ge1  4  0.0000  0.3252  0.4660  1.0
  S  S2  8  0.1673  0.1680  0.3603  1.0
  S  S3  4  0.0000  0.3319  0.8496  1.0
]