data_[Cs4Zr4Tl4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.5798]
_cell_length_b [15.2452]
_cell_length_c [6.9753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsZrTlS3]
_chemical_formula_sum '[Cs4 Zr4 Tl4 S12]'
_cell_volume [791.3149]
_cell_formula_units_Z [4]
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
[
  Cs  Cs0  4  0.0000  0.2548  0.2500  1
  Zr  Zr1  4  0.0000  0.0479  0.7500  1
  Tl  Tl2  4  0.0000  0.4143  0.7500  1
  S  S3  8  0.2191  0.0333  0.5043  1
  S  S4  4  0.0000  0.2038  0.7500  1
]