data_[La12P4Pb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  P  2.1900  1.0000  0.5500
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [10.9394]
_cell_length_b [14.4216]
_cell_length_c [4.2318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [La3PPb]
_chemical_formula_sum '[La12 P4 Pb4]'
_cell_volume [667.6264]
_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  8  0.1942  0.1205  0.5000  1.0
  La  La1  4  0.0000  0.3146  0.0000  1.0
  P  P2  4  0.2500  0.2500  0.0000  1.0
  Pb  Pb3  2  0.0000  0.0000  0.0000  1.0
  Pb  Pb4  2  0.0000  0.5000  0.5000  1.0
]