data_[Li12V20H64O88]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  V  1.6300  1.3500  0.7775
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [10.5024]
_cell_length_b [17.8558]
_cell_length_c [9.3943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li3V5(H8O11)2]
_chemical_formula_sum '[Li12 V20 H64 O88]'
_cell_volume [1761.7107]
_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
[
  Li  Li0  4  0.0970  0.7339  0.5000  1
  Li  Li1  4  0.1053  0.5645  0.0000  1
  Li  Li2  4  0.2211  0.1965  0.5000  1
  V  V3  8  0.1619  0.8534  0.1660  1
  V  V4  4  0.0000  0.0000  0.1758  1
  V  V5  4  0.0983  0.1420  0.0000  1
  V  V6  4  0.2360  0.4950  0.5000  1
  H  H7  8  0.0053  0.1370  0.4172  1
  H  H8  8  0.0223  0.2701  0.2634  1
  H  H9  8  0.0583  0.3466  0.3405  1
  H  H10  8  0.0601  0.4743  0.2272  1
  H  H11  8  0.1383  0.6541  0.2168  1
  H  H12  8  0.2032  0.9647  0.4174  1
  H  H13  8  0.2358  0.1070  0.2770  1
  H  H14  4  0.0573  0.3064  0.0000  1
  H  H15  4  0.1249  0.3854  0.0000  1
  O  O16  8  0.0067  0.1849  0.1450  1
  O  O17  8  0.0098  0.6905  0.3281  1
  O  O18  8  0.0718  0.9338  0.2867  1
  O  O19  8  0.1506  0.0564  0.1341  1
  O  O20  8  0.2076  0.6337  0.1560  1
  O  O21  8  0.2084  0.4263  0.3552  1
  O  O22  8  0.2155  0.8021  0.2954  1
  O  O23  4  0.0000  0.5000  0.1638  1
  O  O24  4  0.0295  0.1679  0.5000  1
  O  O25  4  0.0416  0.3603  0.0000  1
  O  O26  4  0.0677  0.9371  0.0000  1
  O  O27  4  0.1105  0.5480  0.5000  1
  O  O28  4  0.2128  0.8039  0.0000  1
  O  O29  4  0.2321  0.1884  0.0000  1
  O  O30  4  0.2405  0.4723  0.0000  1
]