data_[La3Bi3]
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
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6551]
_cell_length_b [4.6551]
_cell_length_c [21.7871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LaBi]
_chemical_formula_sum '[La3 Bi3]'
_cell_volume [472.1328]
_cell_formula_units_Z [3]
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  0.0000  0.3514  1
  La  La1  1  0.5000  0.5000  0.5000  1
  Bi  Bi2  2  0.5000  0.5000  0.3442  1
  Bi  Bi3  1  0.0000  0.0000  0.5000  1
]