data_[Tl16As4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.9364]
_cell_length_b [14.6910]
_cell_length_c [7.0701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4462]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl4AsS]
_chemical_formula_sum '[Tl16 As4 S4]'
_cell_volume [756.1555]
_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
[
  Tl  Tl0  8  0.1896  0.2554  0.7205  1
  Tl  Tl1  8  0.2239  0.0201  0.7652  1
  As  As2  4  0.0000  0.1522  0.2500  1
  S  S3  4  0.0000  0.4222  0.7500  1
]