data_[Zr2Al2Tl2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  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 [P2_1/m]
_cell_length_a [6.3134]
_cell_length_b [6.6547]
_cell_length_c [8.8481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrAlTlS4]
_chemical_formula_sum '[Zr2 Al2 Tl2 S8]'
_cell_volume [350.6181]
_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
[
  Zr  Zr0  2  0.2072  0.2500  0.5465  1
  Al  Al1  2  0.2465  0.7500  0.3412  1
  Tl  Tl2  2  0.2717  0.2500  0.0584  1
  S  S3  4  0.0093  0.5010  0.6890  1
  S  S4  2  0.4567  0.7500  0.1842  1
  S  S5  2  0.4936  0.7500  0.5877  1
]