data_[Zr4P6H6O26]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  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 [P1]
_cell_length_a [8.8895]
_cell_length_b [8.9009]
_cell_length_c [9.4370]
_cell_angle_alpha [62.8856]
_cell_angle_beta [62.2924]
_cell_angle_gamma [60.3535]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr2P3H3O13]
_chemical_formula_sum '[Zr4 P6 H6 O26]'
_cell_volume [549.2444]
_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
[
  Zr  Zr0  1  0.1422  0.1518  0.5512  1
  Zr  Zr1  1  0.3493  0.3489  0.9416  1
  Zr  Zr2  1  0.6473  0.6433  0.0513  1
  Zr  Zr3  1  0.8476  0.8581  0.4422  1
  P  P4  1  0.0364  0.4709  0.7412  1
  P  P5  1  0.2485  0.9639  0.2439  1
  P  P6  1  0.4622  0.7469  0.7442  1
  P  P7  1  0.5352  0.2503  0.2493  1
  P  P8  1  0.7522  0.0305  0.7556  1
  P  P9  1  0.9631  0.5361  0.2485  1
  H  H10  1  0.0594  0.9659  0.0977  1
  H  H11  1  0.1596  0.9543  0.8851  1
  H  H12  1  0.4552  0.4849  0.4648  1
  H  H13  1  0.4929  0.5401  0.5911  1
  H  H14  1  0.6464  0.5245  0.3883  1
  H  H15  1  0.9357  0.0127  0.9778  1
  O  O16  1  0.0059  0.6454  0.5938  1
  O  O17  1  0.0475  0.0050  0.9811  1
  O  O18  1  0.0657  0.3130  0.6923  1
  O  O19  1  0.0801  0.9327  0.2641  1
  O  O20  1  0.1219  0.5158  0.0868  1
  O  O21  1  0.2062  0.4302  0.7788  1
  O  O22  1  0.2244  0.9843  0.4073  1
  O  O23  1  0.2583  0.1366  0.0965  1
  O  O24  1  0.2887  0.9203  0.7255  1
  O  O25  1  0.3689  0.2276  0.4050  1
  O  O26  1  0.4209  0.8008  0.2032  1
  O  O27  1  0.4330  0.5816  0.7582  1
  O  O28  1  0.4891  0.7165  0.9062  1
  O  O29  1  0.5025  0.2748  0.0918  1
  O  O30  1  0.5463  0.4830  0.4965  1
  O  O31  1  0.5630  0.4211  0.2229  1
  O  O32  1  0.5772  0.1903  0.8004  1
  O  O33  1  0.6251  0.7737  0.5888  1
  O  O34  1  0.7046  0.0800  0.2787  1
  O  O35  1  0.7411  0.8573  0.9031  1
  O  O36  1  0.7689  0.0107  0.5939  1
  O  O37  1  0.7836  0.5686  0.2267  1
  O  O38  1  0.8689  0.4913  0.8998  1
  O  O39  1  0.9196  0.0655  0.7268  1
  O  O40  1  0.9322  0.6977  0.2918  1
  O  O41  1  0.9946  0.3622  0.3961  1
]