data_[K12P12H12O42]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7279]
_cell_length_b [17.1908]
_cell_length_c [9.0681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2P2H2O7]
_chemical_formula_sum '[K12 P12 H12 O42]'
_cell_volume [1002.3321]
_cell_formula_units_Z [6]
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
[
  K  K0  4  0.1236  0.0840  0.6564  1
  K  K1  4  0.2669  0.5461  0.0963  1
  K  K2  2  0.1332  0.2500  0.3408  1
  K  K3  2  0.2348  0.7500  0.0599  1
  P  P4  4  0.2963  0.1638  0.0100  1
  P  P5  4  0.3315  0.6144  0.7588  1
  P  P6  4  0.3877  0.6616  0.4564  1
  H  H7  4  0.0464  0.0735  0.2512  1
  H  H8  4  0.2544  0.0598  0.3821  1
  H  H9  2  0.0007  0.7500  0.3258  1
  H  H10  2  0.2426  0.2500  0.7246  1
  O  O11  4  0.1278  0.1055  0.9960  1
  O  O12  4  0.1295  0.0324  0.3171  1
  O  O13  4  0.1653  0.6505  0.8171  1
  O  O14  4  0.2300  0.6610  0.3012  1
  O  O15  4  0.2638  0.6319  0.5750  1
  O  O16  4  0.3783  0.5302  0.7915  1
  O  O17  4  0.4091  0.1201  0.5138  1
  O  O18  4  0.4181  0.1629  0.8956  1
  O  O19  4  0.4545  0.1646  0.1855  1
  O  O20  2  0.1195  0.2500  0.6335  1
  O  O21  2  0.1923  0.2500  0.0149  1
  O  O22  2  0.4465  0.7500  0.5164  1
]