data_[Al2Tl4Bi2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.0509]
_cell_length_b [9.5898]
_cell_length_c [6.2403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [AlTl2BiS4]
_chemical_formula_sum '[Al2 Tl4 Bi2 S8]'
_cell_volume [481.7890]
_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
[
  Al  Al0  2  0.0000  0.8357  0.9935  1.0
  Tl  Tl1  4  0.2170  0.3520  0.0550  1.0
  Bi  Bi2  2  0.0000  0.1012  0.5155  1.0
  S  S3  4  0.2369  0.7192  0.0824  1.0
  S  S4  2  0.0000  0.0669  0.0882  1.0
  S  S5  2  0.0000  0.8267  0.6280  1.0
]