# generated using pymatgen
data_CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22357719
_cell_length_b   5.93030505
_cell_length_c   9.86535243
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPO4
_chemical_formula_sum   'Cu4 P4 O16'
_cell_volume   305.60302942
_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  1  0.36965953  0.75000000  0.18510805  1.0
  Cu  Cu1  1  0.86965953  0.25000000  0.31489195  1.0
  Cu  Cu2  1  0.13034047  0.75000000  0.68510805  1.0
  Cu  Cu3  1  0.63034047  0.25000000  0.81489195  1.0
  P  P4  1  0.45061140  0.25000000  0.11373680  1.0
  P  P5  1  0.95061140  0.75000000  0.38626320  1.0
  P  P6  1  0.04938860  0.25000000  0.61373680  1.0
  P  P7  1  0.54938860  0.75000000  0.88626320  1.0
  O  O8  1  0.58272541  0.75000000  0.04077948  1.0
  O  O9  1  0.73838260  0.25000000  0.14235388  1.0
  O  O10  1  0.30358569  0.05244967  0.17819918  1.0
  O  O11  1  0.30358569  0.44755033  0.17819918  1.0
  O  O12  1  0.80358569  0.55244967  0.32180082  1.0
  O  O13  1  0.80358569  0.94755033  0.32180082  1.0
  O  O14  1  0.23838260  0.75000000  0.35764612  1.0
  O  O15  1  0.08272541  0.25000000  0.45922052  1.0
  O  O16  1  0.91727459  0.75000000  0.54077948  1.0
  O  O17  1  0.76161740  0.25000000  0.64235388  1.0
  O  O18  1  0.19641431  0.05244967  0.67819918  1.0
  O  O19  1  0.19641431  0.44755033  0.67819918  1.0
  O  O20  1  0.69641431  0.55244967  0.82180082  1.0
  O  O21  1  0.69641431  0.94755033  0.82180082  1.0
  O  O22  1  0.26161740  0.75000000  0.85764612  1.0
  O  O23  1  0.41727459  0.25000000  0.95922052  1.0