data_[Ca4Tl6Sn2S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0781]
_cell_length_b [12.2766]
_cell_length_c [7.4862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Tl3SnS6]
_chemical_formula_sum '[Ca4 Tl6 Sn2 S12]'
_cell_volume [614.4629]
_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  0.0000  0.3357  0.0000  1
  Tl  Tl1  4  0.0000  0.1705  0.5000  1
  Tl  Tl2  2  0.0000  0.5000  0.5000  1
  Sn  Sn3  2  0.0000  0.0000  0.0000  1
  S  S4  8  0.2233  0.1532  0.2021  1
  S  S5  4  0.2369  0.0000  0.7856  1
]