data_[Cu1Ge1S2]
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 [P1]
_cell_length_a [3.6349]
_cell_length_b [4.0328]
_cell_length_c [5.9571]
_cell_angle_alpha [88.4984]
_cell_angle_beta [89.4500]
_cell_angle_gamma [67.2426]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CuGeS2]
_chemical_formula_sum '[Cu1 Ge1 S2]'
_cell_volume [80.4972]
_cell_formula_units_Z [1]
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  1  0.7552  0.5225  0.6742  1
  Ge  Ge1  1  0.4251  0.1467  0.1974  1
  S  S2  1  0.4285  0.1480  0.5807  1
  S  S3  1  0.7633  0.5334  0.0665  1
]