data_[Ce2Tl10S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7526]
_cell_length_b [5.8051]
_cell_length_c [8.8328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce(TlS)5]
_chemical_formula_sum '[Ce2 Tl10 S10]'
_cell_volume [654.1249]
_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
[
  Ce  Ce0  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.1501  0.5000  0.7983  1.0
  Tl  Tl2  4  0.1899  0.5000  0.3041  1.0
  Tl  Tl3  2  0.0000  0.0000  0.5000  1.0
  S  S4  4  0.1530  0.0000  0.3104  1.0
  S  S5  4  0.1587  0.0000  0.8843  1.0
  S  S6  2  0.0000  0.5000  0.0000  1.0
]