data_[Ca4Tl2Sn6Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.0257]
_cell_length_b [4.4757]
_cell_length_c [9.1711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Tl(SnTe2)3]
_chemical_formula_sum '[Ca4 Tl2 Sn6 Te12]'
_cell_volume [800.8355]
_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  4  0.1684  0.0000  0.3349  1.0
  Tl  Tl1  2  0.0000  0.5000  0.0000  1.0
  Sn  Sn2  4  0.1689  0.0000  0.8361  1.0
  Sn  Sn3  2  0.0000  0.5000  0.5000  1.0
  Te  Te4  4  0.0044  0.0000  0.2662  1.0
  Te  Te5  4  0.1658  0.5000  0.5832  1.0
  Te  Te6  4  0.1737  0.5000  0.0915  1.0
]