data_Cu2P2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   9.1
_cell_angle_alpha   102.53
_cell_angle_beta   102.53
_cell_angle_gamma   99.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2P2O7
_chemical_formula_sum   'Cu4 P4 O14'
_cell_volume   239.66
_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  0.54  0.46  0.51  1.0
  Cu  Cu1  1  0.76  0.46  0.34  1.0
  Cu  Cu2  1  0.06  0.54  0.23  1.0
  Cu  Cu3  1  0.29  0.54  0.05  1.0
  P  P18  1  0.08  0.94  0.81  1.0
  P  P19  1  0.21  0.94  0.04  1.0
  P  P20  1  0.61  0.06  0.52  1.0
  P  P21  1  0.74  0.06  0.76  1.0
  O  O4  1  0.62  0.72  0.6  1.0
  O  O5  1  0.94  0.24  0.56  1.0
  O  O6  1  0.98  0.01  0.4  1.0
  O  O7  1  0.15  0.68  0.43  1.0
  O  O8  1  0.32  0.01  0.45  1.0
  O  O9  1  0.35  0.24  0.29  1.0
  O  O10  1  0.67  0.72  0.25  1.0
  O  O11  1  0.15  0.28  0.32  1.0
  O  O12  1  0.47  0.76  0.28  1.0
  O  O13  1  0.51  0.99  0.12  1.0
  O  O14  1  0.68  0.32  0.14  1.0
  O  O15  1  0.84  0.99  0.17  1.0
  O  O16  1  0.88  0.76  0.01  1.0
  O  O17  1  0.2  0.28  0.97  1.0

data_Cu2P2O7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   9.1
_cell_angle_alpha   102.53
_cell_angle_beta   102.53
_cell_angle_gamma   99.53
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Cu2P2O7
_chemical_formula_sum   'Cu4 P4 O14'
_cell_volume   239.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.12  0.46  0.23  1.0
  Cu  Cu1  2  0.35  0.46  0.05  1.0
  P  P2  2  0.2  0.06  0.24  1.0
  P  P3  2  0.33  0.06  0.48  1.0
  O  O4  2  0.06  0.76  0.99  1.0
  O  O5  2  0.1  0.99  0.83  1.0
  O  O6  2  0.21  0.72  0.32  1.0
  O  O7  2  0.26  0.72  0.97  1.0
  O  O8  2  0.26  0.32  0.86  1.0
  O  O9  2  0.43  0.99  0.88  1.0
  O  O10  2  0.47  0.76  0.72  1.0

Cu Cu Cu Cu P P P P O O O O O O O O O O O O O O