data_[La10B4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  B  2.0400  0.8500  0.4100
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5573]
_cell_length_b [3.7035]
_cell_length_c [9.0655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La5(BN3)2]
_chemical_formula_sum '[La10 B4 N12]'
_cell_volume [406.0108]
_cell_formula_units_Z [2]
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  0.1248  0.5000  0.3752  1.0
  La  La1  4  0.1917  0.5000  0.8190  1.0
  La  La2  2  0.0000  0.0000  0.0000  1.0
  B  B3  4  0.0545  0.0000  0.5889  1.0
  N  N4  4  0.0256  0.0000  0.7368  1.0
  N  N5  4  0.1563  0.5000  0.0771  1.0
  N  N6  4  0.1714  0.0000  0.5829  1.0
]