data_[Ca2Sn6Pb4Se12]
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
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8591]
_cell_length_b [4.3208]
_cell_length_c [8.6683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSn3(PbSe3)2]
_chemical_formula_sum '[Ca2 Sn6 Pb4 Se12]'
_cell_volume [687.4217]
_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  1.0
  Sn  Sn1  4  0.1645  0.0000  0.8348  1.0
  Sn  Sn2  2  0.0000  0.5000  0.5000  1.0
  Pb  Pb3  4  0.1663  0.0000  0.3319  1.0
  Se  Se4  4  0.0028  0.0000  0.7567  1.0
  Se  Se5  4  0.1632  0.5000  0.0743  1.0
  Se  Se6  4  0.1648  0.5000  0.5860  1.0
]