data_[La4Ni4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7269]
_cell_length_b [3.4068]
_cell_length_c [6.2336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaNiO3]
_chemical_formula_sum '[La4 Ni4 O12]'
_cell_volume [291.4717]
_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
[
  La  La0  4  0.1927  0.0000  0.7557  1
  Ni  Ni1  4  0.0838  0.5000  0.2258  1
  O  O2  4  0.0032  0.0000  0.1212  1
  O  O3  4  0.1616  0.0000  0.3789  1
  O  O4  4  0.1690  0.5000  0.9828  1
]