data_[La4Re1Ni3O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Re  1.9000  1.3500  0.7125
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.5462]
_cell_length_b [5.5462]
_cell_length_c [8.0983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [La4Re(NiO4)3]
_chemical_formula_sum '[La4 Re1 Ni3 O12]'
_cell_volume [249.1057]
_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
[
  La  La0  4  0.0000  0.5000  0.2807  1
  Re  Re1  1  0.5000  0.5000  0.0000  1
  Ni  Ni2  1  0.0000  0.0000  0.0000  1
  Ni  Ni3  1  0.0000  0.0000  0.5000  1
  Ni  Ni4  1  0.5000  0.5000  0.5000  1
  O  O5  4  0.2519  0.2519  0.5000  1
  O  O6  4  0.2579  0.2579  0.0000  1
  O  O7  2  0.0000  0.0000  0.2477  1
  O  O8  2  0.5000  0.5000  0.2436  1
]