data_CuGeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.98
_cell_length_b   2.87
_cell_length_c   4.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGeO3
_chemical_formula_sum   'Cu2 Ge2 O6'
_cell_volume   126.75
_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  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.99  0.0  0.0  1.0
  Ge  Ge2  1  0.49  0.0  0.53  1.0
  Ge  Ge3  1  0.48  0.0  0.9  1.0
  O  O4  1  0.49  0.43  0.87  1.0
  O  O5  1  0.48  0.43  0.56  1.0
  O  O6  1  0.01  0.0  0.46  1.0
  O  O7  1  0.98  0.0  0.46  1.0
  O  O8  1  1.0  0.0  0.97  1.0
  O  O9  1  0.97  0.0  0.97  1.0

data_CuGeO3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.43
_cell_length_c   9.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGeO3
_chemical_formula_sum   'Cu2 Ge2 O6'
_cell_volume   126.75
_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  1  0.0  -0.0  0.99  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Ge  Ge2  1  0.0  0.53  0.49  1.0
  Ge  Ge3  1  0.0  0.9  0.48  1.0
  O  O4  1  0.0  0.46  0.01  1.0
  O  O5  1  0.0  0.46  0.98  1.0
  O  O6  1  0.0  0.97  0.97  1.0
  O  O7  1  0.0  0.97  1.0  1.0
  O  O8  1  0.43  0.56  0.48  1.0
  O  O9  1  0.43  0.87  0.49  1.0

Cu Cu Ge Ge O O O O O O