data_[Li16Ni16O32]
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 [Cm]
_cell_length_a [8.1483]
_cell_length_b [8.2514]
_cell_length_c [8.1353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiNiO2]
_chemical_formula_sum '[Li16 Ni16 O32]'
_cell_volume [546.9614]
_cell_formula_units_Z [16]
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  0.0021  0.2514  0.7494  1
  Li  Li1  4  0.4980  0.2495  0.2503  1
  Li  Li2  2  0.0033  0.0000  0.5009  1
  Li  Li3  2  0.2490  0.0000  0.7477  1
  Li  Li4  2  0.2498  0.5000  0.2526  1
  Li  Li5  2  0.4975  0.0000  1.0000  1
  Ni  Ni6  4  0.2497  0.2482  0.0006  1
  Ni  Ni7  4  0.2501  0.2485  0.5007  1
  Ni  Ni8  2  0.2468  0.0000  0.2514  1
  Ni  Ni9  2  0.2542  0.5000  0.7490  1
  Ni  Ni10  2  0.4991  0.0000  0.5010  1
  Ni  Ni11  2  0.4999  0.5000  0.9970  1
  O  O12  4  0.0025  0.2678  0.5003  1
  O  O13  4  0.2475  0.2354  0.2561  1
  O  O14  4  0.2527  0.2698  0.7474  1
  O  O15  4  0.4964  0.2695  0.9993  1
  O  O16  2  0.0093  0.0000  0.2300  1
  O  O17  2  0.0214  0.5000  0.7412  1
  O  O18  2  0.2316  0.0000  0.9934  1
  O  O19  2  0.2453  0.0000  0.5063  1
  O  O20  2  0.2575  0.5000  0.5166  1
  O  O21  2  0.2641  0.5000  0.9851  1
  O  O22  2  0.4840  0.0000  0.2612  1
  O  O23  2  0.4867  0.5000  0.7645  1
]