data_[Cu4Ge4O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [5.9629]
_cell_length_b [5.0254]
_cell_length_c [8.2534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [CuGeO3]
_chemical_formula_sum '[Cu4 Ge4 O12]'
_cell_volume [247.3214]
_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  0.2491  0.5000  0.5000  1.0
  Ge  Ge1  4  0.0000  0.0776  0.2410  1.0
  O  O2  4  0.0000  0.2698  0.0622  1.0
  O  O3  4  0.0000  0.2895  0.4122  1.0
  O  O4  4  0.2500  0.1227  0.7500  1.0
]