data_[Cu4Ge4Se12]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1149]
_cell_length_b [3.6562]
_cell_length_c [10.4657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuGeSe3]
_chemical_formula_sum '[Cu4 Ge4 Se12]'
_cell_volume [499.2948]
_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  0.1428  0.5000  0.9011  1.0
  Ge  Ge1  4  0.0744  0.0000  0.2666  1.0
  Se  Se2  4  0.1104  0.0000  0.7494  1.0
  Se  Se3  4  0.1372  0.5000  0.4018  1.0
  Se  Se4  4  0.1501  0.0000  0.0613  1.0
]