data_[La3Bi1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Bi  2.0200  1.6000  1.0350
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.9340]
_cell_length_b [4.9340]
_cell_length_c [8.6573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [La3BiN]
_chemical_formula_sum '[La3 Bi1 N1]'
_cell_volume [210.7542]
_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  2  0.0000  0.5000  0.6212  1
  La  La1  1  0.0000  0.0000  0.0098  1
  Bi  Bi2  1  0.0000  0.0000  0.3592  1
  N  N3  1  0.5000  0.5000  0.6523  1
]