data_[Tl2Sb1S5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0054]
_cell_length_b [6.8201]
_cell_length_c [7.8336]
_cell_angle_alpha [65.5579]
_cell_angle_beta [75.8728]
_cell_angle_gamma [83.7942]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl2SbS5]
_chemical_formula_sum '[Tl2 Sb1 S5]'
_cell_volume [236.0833]
_cell_formula_units_Z [1]
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
[
  Tl  Tl0  1  0.2920  0.3507  0.3162  1
  Tl  Tl1  1  0.5007  0.6200  0.7716  1
  Sb  Sb2  1  0.0446  0.0052  0.0258  1
  S  S3  1  0.2813  0.8928  0.3381  1
  S  S4  1  0.4825  0.2037  0.7119  1
  S  S5  1  0.6568  0.7506  0.3034  1
  S  S6  1  0.8574  0.0587  0.7145  1
  S  S7  1  0.8847  0.3414  0.0415  1
]