data_[Tl6B2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7899]
_cell_length_b [9.9908]
_cell_length_c [6.7377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl3BS3]
_chemical_formula_sum '[Tl6 B2 S6]'
_cell_volume [385.7968]
_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
[
  Tl  Tl0  4  0.2859  0.0485  0.6713  1.0
  Tl  Tl1  2  0.1596  0.7500  0.0087  1.0
  B  B2  2  0.3877  0.2500  0.2607  1.0
  S  S3  4  0.2508  0.0905  0.1802  1.0
  S  S4  2  0.3346  0.7500  0.5720  1.0
]