data_Hg4P2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.49
_cell_length_b   5.04
_cell_length_c   12.43
_cell_angle_alpha   90.0
_cell_angle_beta   129.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg4P2O7
_chemical_formula_sum   'Hg8 P4 O14'
_cell_volume   456.79
_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
  Hg  Hg0  1  0.23  0.22  0.17  1.0
  Hg  Hg1  1  0.28  0.22  0.6  1.0
  Hg  Hg2  1  0.3  0.82  0.38  1.0
  Hg  Hg3  1  0.25  0.82  0.95  1.0
  Hg  Hg4  1  0.57  0.41  0.84  1.0
  Hg  Hg5  1  0.94  0.41  0.94  1.0
  Hg  Hg6  1  0.96  0.63  0.71  1.0
  Hg  Hg7  1  0.6  0.63  0.62  1.0
  P  P8  1  0.11  0.49  0.4  1.0
  P  P9  1  0.39  0.49  0.38  1.0
  P  P10  1  0.42  0.55  0.15  1.0
  P  P11  1  0.14  0.55  0.18  1.0
  O  O12  1  0.7  0.72  0.75  1.0
  O  O13  1  0.81  0.72  0.03  1.0
  O  O14  1  0.83  0.32  0.81  1.0
  O  O15  1  0.72  0.32  0.53  1.0
  O  O16  1  0.01  0.17  0.39  1.0
  O  O17  1  0.03  0.87  0.17  1.0
  O  O18  1  0.34  0.66  0.38  1.0
  O  O19  1  0.17  0.66  0.4  1.0
  O  O20  1  0.19  0.38  0.17  1.0
  O  O21  1  0.36  0.38  0.16  1.0
  O  O22  1  0.18  0.81  0.54  1.0
  O  O23  1  0.33  0.81  0.24  1.0
  O  O24  1  0.2  0.23  0.32  1.0
  O  O25  1  0.36  0.23  0.01  1.0

data_Hg4P2O7
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.04
_cell_length_b   9.49
_cell_length_c   9.68
_cell_angle_alpha   99.11
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg4P2O7
_chemical_formula_sum   'Hg8 P4 O14'
_cell_volume   456.79
_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
  Hg  Hg0  1  0.22  0.33  0.6  1.0
  Hg  Hg1  1  0.22  0.94  0.17  1.0
  Hg  Hg2  1  0.41  0.27  0.84  1.0
  Hg  Hg3  1  0.41  1.0  0.94  1.0
  Hg  Hg4  1  0.63  0.02  0.62  1.0
  Hg  Hg5  1  0.63  0.76  0.71  1.0
  Hg  Hg6  1  0.82  0.08  0.38  1.0
  Hg  Hg7  1  0.82  0.7  0.95  1.0
  P  P8  1  0.49  0.29  0.4  1.0
  P  P9  1  0.49  0.98  0.38  1.0
  P  P10  1  0.55  0.04  0.18  1.0
  P  P11  1  0.55  0.74  0.15  1.0
  O  O12  1  0.17  0.38  0.39  1.0
  O  O13  1  0.23  0.12  0.32  1.0
  O  O14  1  0.23  0.66  0.01  1.0
  O  O15  1  0.32  0.81  0.53  1.0
  O  O16  1  0.32  0.97  0.81  1.0
  O  O17  1  0.38  0.8  0.16  1.0
  O  O18  1  0.38  0.98  0.17  1.0
  O  O19  1  0.66  0.04  0.38  1.0
  O  O20  1  0.66  0.23  0.4  1.0
  O  O21  1  0.72  0.05  0.75  1.0
  O  O22  1  0.72  0.22  0.03  1.0
  O  O23  1  0.81  0.37  0.54  1.0
  O  O24  1  0.81  0.9  0.24  1.0
  O  O25  1  0.87  0.13  0.17  1.0

Hg Hg Hg Hg Hg Hg Hg Hg P P P P O O O O O O O O O O O O O O