data_[Ca12Sb2Pb10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.1104]
_cell_length_b [9.0577]
_cell_length_c [15.5229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca6SbPb5]
_chemical_formula_sum '[Ca12 Sb2 Pb10]'
_cell_volume [718.5262]
_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  8  0.0000  0.2399  0.1642  1
  Ca  Ca1  4  0.0000  0.2679  0.5000  1
  Sb  Sb2  2  0.0000  0.0000  0.0000  1
  Pb  Pb3  4  0.0000  0.0000  0.3396  1
  Pb  Pb4  4  0.0000  0.5000  0.3180  1
  Pb  Pb5  2  0.0000  0.5000  0.0000  1
]