# generated using pymatgen
data_CuGeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69434000
_cell_length_b   9.83650100
_cell_length_c   11.94106000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuGeO3
_chemical_formula_sum   'Cu16 Ge16 O48'
_cell_volume   1021.22194940
_cell_formula_units_Z   16
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  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.74787900  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.25212100  1.0
  Cu  Cu4  1  0.50000000  0.50000000  0.25212100  1.0
  Cu  Cu5  1  0.00000000  0.00000000  0.74787900  1.0
  Cu  Cu6  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu7  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu8  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu9  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu10  1  0.00000000  0.50000000  0.75062800  1.0
  Cu  Cu11  1  0.50000000  0.00000000  0.24937200  1.0
  Cu  Cu12  1  0.00000000  0.50000000  0.24937200  1.0
  Cu  Cu13  1  0.50000000  0.00000000  0.75062800  1.0
  Cu  Cu14  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu15  1  0.50000000  0.00000000  0.50000000  1.0
  Ge  Ge16  1  0.74984300  0.20628400  0.87457700  1.0
  Ge  Ge17  1  0.25015700  0.79371600  0.87457700  1.0
  Ge  Ge18  1  0.75015700  0.70628400  0.12542300  1.0
  Ge  Ge19  1  0.24984300  0.29371600  0.12542300  1.0
  Ge  Ge20  1  0.25015700  0.79371600  0.12542300  1.0
  Ge  Ge21  1  0.74984300  0.20628400  0.12542300  1.0
  Ge  Ge22  1  0.24984300  0.29371600  0.87457700  1.0
  Ge  Ge23  1  0.75015700  0.70628400  0.87457700  1.0
  Ge  Ge24  1  0.75271200  0.20652900  0.62503500  1.0
  Ge  Ge25  1  0.24728800  0.79347100  0.62503500  1.0
  Ge  Ge26  1  0.74728800  0.70652900  0.37496500  1.0
  Ge  Ge27  1  0.25271200  0.29347100  0.37496500  1.0
  Ge  Ge28  1  0.24728800  0.79347100  0.37496500  1.0
  Ge  Ge29  1  0.75271200  0.20652900  0.37496500  1.0
  Ge  Ge30  1  0.25271200  0.29347100  0.62503500  1.0
  Ge  Ge31  1  0.74728800  0.70652900  0.62503500  1.0
  O  O32  1  0.74960700  0.30806800  0.00000000  1.0
  O  O33  1  0.25039300  0.69193200  0.00000000  1.0
  O  O34  1  0.75039300  0.80806800  0.00000000  1.0
  O  O35  1  0.24960700  0.19193200  0.00000000  1.0
  O  O36  1  0.74835800  0.30961400  0.74986500  1.0
  O  O37  1  0.25164200  0.69038600  0.74986500  1.0
  O  O38  1  0.75164200  0.80961400  0.25013500  1.0
  O  O39  1  0.24835800  0.19038600  0.25013500  1.0
  O  O40  1  0.25164200  0.69038600  0.25013500  1.0
  O  O41  1  0.74835800  0.30961400  0.25013500  1.0
  O  O42  1  0.24835800  0.19038600  0.74986500  1.0
  O  O43  1  0.75164200  0.80961400  0.74986500  1.0
  O  O44  1  0.74765100  0.30875000  0.50000000  1.0
  O  O45  1  0.25234900  0.69125000  0.50000000  1.0
  O  O46  1  0.75234900  0.80875000  0.50000000  1.0
  O  O47  1  0.24765100  0.19125000  0.50000000  1.0
  O  O48  1  0.58122800  0.10489200  0.87496800  1.0
  O  O49  1  0.41877200  0.89510800  0.87496800  1.0
  O  O50  1  0.91877200  0.60489200  0.12503200  1.0
  O  O51  1  0.08122800  0.39510800  0.12503200  1.0
  O  O52  1  0.41877200  0.89510800  0.12503200  1.0
  O  O53  1  0.58122800  0.10489200  0.12503200  1.0
  O  O54  1  0.08122800  0.39510800  0.87496800  1.0
  O  O55  1  0.91877200  0.60489200  0.87496800  1.0
  O  O56  1  0.59166900  0.09661700  0.62551200  1.0
  O  O57  1  0.40833100  0.90338300  0.62551200  1.0
  O  O58  1  0.90833100  0.59661700  0.37448800  1.0
  O  O59  1  0.09166900  0.40338300  0.37448800  1.0
  O  O60  1  0.40833100  0.90338300  0.37448800  1.0
  O  O61  1  0.59166900  0.09661700  0.37448800  1.0
  O  O62  1  0.09166900  0.40338300  0.62551200  1.0
  O  O63  1  0.90833100  0.59661700  0.62551200  1.0
  O  O64  1  0.91730200  0.10333700  0.87367300  1.0
  O  O65  1  0.08269800  0.89666300  0.87367300  1.0
  O  O66  1  0.58269800  0.60333700  0.12632700  1.0
  O  O67  1  0.41730200  0.39666300  0.12632700  1.0
  O  O68  1  0.08269800  0.89666300  0.12632700  1.0
  O  O69  1  0.91730200  0.10333700  0.12632700  1.0
  O  O70  1  0.41730200  0.39666300  0.87367300  1.0
  O  O71  1  0.58269800  0.60333700  0.87367300  1.0
  O  O72  1  0.92727200  0.11221300  0.62422800  1.0
  O  O73  1  0.07272800  0.88778700  0.62422800  1.0
  O  O74  1  0.57272800  0.61221300  0.37577200  1.0
  O  O75  1  0.42727200  0.38778700  0.37577200  1.0
  O  O76  1  0.07272800  0.88778700  0.37577200  1.0
  O  O77  1  0.92727200  0.11221300  0.37577200  1.0
  O  O78  1  0.42727200  0.38778700  0.62422800  1.0
  O  O79  1  0.57272800  0.61221300  0.62422800  1.0