data_[Ca2Sn6Te12Pb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.9310]
_cell_length_b [4.5687]
_cell_length_c [9.1434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSn3(Te3Pb)2]
_chemical_formula_sum '[Ca2 Sn6 Te12 Pb4]'
_cell_volume [810.0696]
_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  0.5000  0.0000  1
  Sn  Sn1  4  0.1662  0.0000  0.8328  1
  Sn  Sn2  2  0.0000  0.5000  0.5000  1
  Te  Te3  4  0.0025  0.0000  0.7526  1
  Te  Te4  4  0.1653  0.5000  0.5872  1
  Te  Te5  4  0.1659  0.5000  0.0764  1
  Pb  Pb6  4  0.1661  0.0000  0.3313  1
]