data_[Ba12P4Pb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5418]
_cell_length_b [7.9235]
_cell_length_c [11.2227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3PPb]
_chemical_formula_sum '[Ba12 P4 Pb4]'
_cell_volume [853.8626]
_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
[
  Ba  Ba0  4  0.1214  0.0612  0.3790  1
  Ba  Ba1  4  0.2124  0.5732  0.5591  1
  Ba  Ba2  4  0.3732  0.0742  0.7647  1
  P  P3  4  0.0741  0.2435  0.6159  1
  Pb  Pb4  4  0.4488  0.6847  0.9389  1
]