data_[Sr4Al4Tl4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [15.8507]
_cell_length_b [4.8927]
_cell_length_c [8.3803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9487]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrAlTlS3]
_chemical_formula_sum '[Sr4 Al4 Tl4 S12]'
_cell_volume [633.3887]
_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
[
  Sr  Sr0  4  0.1456  0.5000  0.5701  1
  Al  Al1  4  0.0151  0.0000  0.2640  1
  Tl  Tl2  4  0.1553  0.5000  0.0570  1
  S  S3  4  0.0089  0.5000  0.2492  1
  S  S4  4  0.1290  0.0000  0.7728  1
  S  S5  4  0.1601  0.0000  0.3418  1
]