data_[Cu3P2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9092]
_cell_length_b [5.6109]
_cell_length_c [6.2504]
_cell_angle_alpha [73.4672]
_cell_angle_beta [87.1839]
_cell_angle_gamma [67.6070]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu3(PO4)2]
_chemical_formula_sum '[Cu3 P2 O8]'
_cell_volume [152.2634]
_cell_formula_units_Z [1]
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  2  0.2672  0.2101  0.3210  1.0
  Cu  Cu1  1  0.0000  0.0000  0.0000  1.0
  P  P2  2  0.3570  0.3323  0.7842  1.0
  O  O3  2  0.1545  0.6192  0.6598  1.0
  O  O4  2  0.2200  0.2205  0.0065  1.0
  O  O5  2  0.3366  0.6750  0.1609  1.0
  O  O6  2  0.3773  0.1361  0.6402  1.0
]