data_[Ca4Al4Tl4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [20.4276]
_cell_length_b [3.8685]
_cell_length_c [9.2628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaAlTlS3]
_chemical_formula_sum '[Ca4 Al4 Tl4 S12]'
_cell_volume [700.9829]
_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
[
  Ca  Ca0  4  0.1654  0.5000  0.4838  1.0
  Al  Al1  4  0.0129  0.0000  0.3496  1.0
  Tl  Tl2  4  0.1518  0.5000  0.0742  1.0
  S  S3  4  0.0290  0.5000  0.2291  1.0
  S  S4  4  0.0875  0.0000  0.5900  1.0
  S  S5  4  0.2052  0.0000  0.3136  1.0
]