data_[Li23Ni17O40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9805]
_cell_length_b [7.5188]
_cell_length_c [18.8932]
_cell_angle_alpha [93.7072]
_cell_angle_beta [92.4349]
_cell_angle_gamma [107.9631]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li23Ni17O40]
_chemical_formula_sum '[Li23 Ni17 O40]'
_cell_volume [670.1445]
_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  2  0.0001  0.5998  0.7003  1
  Li  Li1  2  0.4921  0.9201  0.7245  1
  Li  Li2  2  0.4924  0.8204  0.0242  1
  Li  Li3  2  0.4930  0.7713  0.1752  1
  Li  Li4  2  0.4934  0.8716  0.8753  1
  Li  Li5  2  0.4941  0.7201  0.3241  1
  Li  Li6  2  0.4969  0.6738  0.4749  1
  Li  Li7  2  0.4981  0.9731  0.5760  1
  Li  Li8  2  0.4985  0.3748  0.3724  1
  Li  Li9  2  0.4994  0.5240  0.9272  1
  Li  Li10  2  0.4999  0.5755  0.7729  1
  Li  Li11  1  0.0000  0.5000  0.0000  1
  Ni  Ni12  2  0.0001  0.5500  0.8501  1
  Ni  Ni13  2  0.0005  0.2997  0.6004  1
  Ni  Ni14  2  0.0028  0.1021  0.2001  1
  Ni  Ni15  2  0.0028  0.2019  0.9004  1
  Ni  Ni16  2  0.0032  0.3502  0.4498  1
  Ni  Ni17  2  0.0054  0.0508  0.3502  1
  Ni  Ni18  2  0.0060  0.1517  0.0498  1
  Ni  Ni19  2  0.0061  0.2527  0.7499  1
  Ni  Ni20  1  0.0000  0.0000  0.5000  1
  O  O21  2  0.2148  0.0300  0.8865  1
  O  O22  2  0.2151  0.9299  0.1864  1
  O  O23  2  0.2180  0.6880  0.9321  1
  O  O24  2  0.2182  0.5877  0.2319  1
  O  O25  2  0.2183  0.1340  0.5897  1
  O  O26  2  0.2192  0.6341  0.0928  1
  O  O27  2  0.2197  0.7338  0.7930  1
  O  O28  2  0.2218  0.7913  0.6323  1
  O  O29  2  0.2222  0.8237  0.4866  1
  O  O30  2  0.2234  0.5397  0.3919  1
  O  O31  2  0.2248  0.4787  0.5349  1
  O  O32  2  0.2291  0.2188  0.2856  1
  O  O33  2  0.2301  0.4213  0.6851  1
  O  O34  2  0.2303  0.3198  0.9853  1
  O  O35  2  0.2305  0.0902  0.7371  1
  O  O36  2  0.2309  0.8897  0.3393  1
  O  O37  2  0.2316  0.2986  0.1386  1
  O  O38  2  0.2320  0.3983  0.8393  1
  O  O39  2  0.2326  0.9914  0.0383  1
  O  O40  2  0.2410  0.1920  0.4350  1
]