data_[Cu4Ge2S6]
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 [Imm2]
_cell_length_a [3.8020]
_cell_length_b [11.2405]
_cell_length_c [5.2663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Cu2GeS3]
_chemical_formula_sum '[Cu4 Ge2 S6]'
_cell_volume [225.0645]
_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  0.0000  0.1693  0.2592  1.0
  Ge  Ge1  2  0.0000  0.5000  0.2329  1.0
  S  S2  4  0.0000  0.3328  0.0003  1.0
  S  S3  2  0.0000  0.0000  0.0071  1.0
]