data_[Li3V5O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0386]
_cell_length_b [5.3610]
_cell_length_c [7.4045]
_cell_angle_alpha [95.5384]
_cell_angle_beta [90.4696]
_cell_angle_gamma [90.5692]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3V5O12]
_chemical_formula_sum '[Li3 V5 O12]'
_cell_volume [199.0568]
_cell_formula_units_Z [1]
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  1  0.0041  0.5721  0.2150  1.0
  Li  Li1  1  0.4971  0.0705  0.7120  1.0
  Li  Li2  1  0.5037  0.0707  0.2120  1.0
  V  V3  1  0.0003  0.5926  0.7130  1.0
  V  V4  1  0.0050  0.0108  0.9964  1.0
  V  V5  1  0.4904  0.4884  0.4990  1.0
  V  V6  1  0.5100  0.5044  0.0106  1.0
  V  V7  1  0.9960  0.9981  0.4820  1.0
  O  O8  1  0.1247  0.9641  0.2638  1.0
  O  O9  1  0.1727  0.6483  0.9521  1.0
  O  O10  1  0.1807  0.2773  0.5876  1.0
  O  O11  1  0.2886  0.7785  0.5902  1.0
  O  O12  1  0.3091  0.1541  0.9591  1.0
  O  O13  1  0.3850  0.4616  0.2684  1.0
  O  O14  1  0.6357  0.4602  0.7563  1.0
  O  O15  1  0.6921  0.7735  0.0809  1.0
  O  O16  1  0.6941  0.1466  0.4529  1.0
  O  O17  1  0.8116  0.2681  0.0774  1.0
  O  O18  1  0.8288  0.6621  0.4679  1.0
  O  O19  1  0.8704  0.9573  0.7738  1.0
]