data_[Li12Ni4P4C4O28]
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
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5022]
_cell_length_b [6.3414]
_cell_length_c [9.7693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0451]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3NiPCO7]
_chemical_formula_sum '[Li12 Ni4 P4 C4 O28]'
_cell_volume [524.6839]
_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  0.1521  0.7473  0.3902  1
  Li  Li1  4  0.2204  0.0097  0.1194  1
  Li  Li2  4  0.3999  0.2487  0.8834  1
  Ni  Ni3  4  0.2270  0.0094  0.6252  1
  P  P4  4  0.0908  0.2481  0.8605  1
  C  C5  4  0.4614  0.7495  0.8523  1
  O  O6  4  0.0801  0.7411  0.0955  1
  O  O7  4  0.0810  0.2438  0.6994  1
  O  O8  4  0.1845  0.0555  0.9172  1
  O  O9  4  0.1911  0.0580  0.4158  1
  O  O10  4  0.3517  0.7335  0.2515  1
  O  O11  4  0.3900  0.2376  0.6804  1
  O  O12  4  0.4307  0.7443  0.9771  1
]