data_[Li3V4Ni1O12]
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
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9994]
_cell_length_b [5.3419]
_cell_length_c [7.4315]
_cell_angle_alpha [95.3880]
_cell_angle_beta [90.2660]
_cell_angle_gamma [90.2546]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3V4NiO12]
_chemical_formula_sum '[Li3 V4 Ni1 O12]'
_cell_volume [197.5883]
_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  0.4926  0.0643  0.7108  1.0
  Li  Li1  1  0.5039  0.0689  0.2145  1.0
  Li  Li2  1  0.9969  0.5692  0.2233  1.0
  V  V3  1  0.0004  0.9982  0.4837  1.0
  V  V4  1  0.0005  0.0176  0.9984  1.0
  V  V5  1  0.4881  0.4916  0.4875  1.0
  V  V6  1  0.5030  0.5112  0.9959  1.0
  Ni  Ni7  1  0.0021  0.5886  0.7048  1.0
  O  O8  1  0.1205  0.9613  0.2633  1.0
  O  O9  1  0.1869  0.2733  0.5837  1.0
  O  O10  1  0.1894  0.6462  0.9549  1.0
  O  O11  1  0.2985  0.7787  0.5836  1.0
  O  O12  1  0.3113  0.1523  0.9610  1.0
  O  O13  1  0.3831  0.4581  0.2622  1.0
  O  O14  1  0.6305  0.4590  0.7742  1.0
  O  O15  1  0.6924  0.7698  0.0813  1.0
  O  O16  1  0.6958  0.1541  0.4583  1.0
  O  O17  1  0.8094  0.2735  0.0816  1.0
  O  O18  1  0.8218  0.6649  0.4683  1.0
  O  O19  1  0.8728  0.9583  0.7792  1.0
]