data_[Ce6Al2Tl6S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Al  1.6100  1.2500  0.6750
  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 [14.0483]
_cell_length_b [8.0176]
_cell_length_c [8.9313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3AlTl3S8]
_chemical_formula_sum '[Ce6 Al2 Tl6 S16]'
_cell_volume [844.5524]
_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  4  0.2500  0.2500  0.5000  1.0
  Ce  Ce1  2  0.0000  0.0000  0.5000  1.0
  Al  Al2  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl3  4  0.2500  0.2500  0.0000  1.0
  Tl  Tl4  2  0.0000  0.0000  0.0000  1.0
  S  S5  8  0.0132  0.2729  0.3155  1.0
  S  S6  4  0.2184  0.5000  0.6913  1.0
  S  S7  4  0.2346  0.0000  0.7015  1.0
]