data_[Ca4Pr8Pb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.5161]
_cell_length_b [6.6060]
_cell_length_c [6.6493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9579]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaPr2Pb3]
_chemical_formula_sum '[Ca4 Pr8 Pb12]'
_cell_volume [760.0216]
_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
[
  Ca  Ca0  4  0.0000  0.1261  0.7500  1.0
  Pr  Pr1  8  0.1666  0.3730  0.0956  1.0
  Pb  Pb2  8  0.1695  0.1261  0.5737  1.0
  Pb  Pb3  4  0.0000  0.3792  0.2500  1.0
]