data_[Ca2Pb6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6821]
_cell_length_b [3.9654]
_cell_length_c [5.5898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaPb3]
_chemical_formula_sum '[Ca2 Pb6]'
_cell_volume [248.7773]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Pb  Pb1  4  0.2462  0.0000  0.7414  1.0
  Pb  Pb2  2  0.0000  0.5000  0.5000  1.0
]