data_[K8V12P16O68]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  V  1.6300  1.3500  0.7775
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [17.7262]
_cell_length_b [11.6508]
_cell_length_c [7.3830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [K2V3P4O17]
_chemical_formula_sum '[K8 V12 P16 O68]'
_cell_volume [1524.7651]
_cell_formula_units_Z [4]
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  0.1454  0.4569  0.2563  1
  K  K1  4  0.1713  0.8692  0.2359  1
  V  V2  4  0.0008  0.0019  0.4654  1
  V  V3  4  0.1017  0.3387  0.7381  1
  V  V4  4  0.1890  0.6615  0.7433  1
  P  P5  4  0.0259  0.7097  0.9372  1
  P  P6  4  0.0301  0.7119  0.5319  1
  P  P7  4  0.1709  0.1117  0.9445  1
  P  P8  4  0.1741  0.1110  0.5420  1
  O  O9  4  0.0085  0.2919  0.2323  1
  O  O10  4  0.0091  0.9918  0.7373  1
  O  O11  4  0.0192  0.3669  0.9151  1
  O  O12  4  0.0244  0.8315  0.0119  1
  O  O13  4  0.0263  0.3708  0.5430  1
  O  O14  4  0.0310  0.8346  0.4632  1
  O  O15  4  0.1064  0.6620  0.9314  1
  O  O16  4  0.1091  0.0324  0.0143  1
  O  O17  4  0.1101  0.6627  0.5454  1
  O  O18  4  0.1128  0.0329  0.4669  1
  O  O19  4  0.1467  0.2376  0.9273  1
  O  O20  4  0.1508  0.2375  0.5561  1
  O  O21  4  0.1554  0.4539  0.7400  1
  O  O22  4  0.1950  0.0670  0.7444  1
  O  O23  4  0.2199  0.7938  0.7470  1
  O  O24  4  0.2427  0.0932  0.0530  1
  O  O25  4  0.2478  0.0918  0.4416  1
]