data_[K4Tl8As4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [Ima2]
_cell_length_a [8.2295]
_cell_length_b [12.0448]
_cell_length_c [8.9477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [KTl2AsS4]
_chemical_formula_sum '[K4 Tl8 As4 S16]'
_cell_volume [886.9261]
_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
[
  K  K0  4  0.0000  0.0000  0.4990  1.0
  Tl  Tl1  4  0.0000  0.0000  0.0282  1.0
  Tl  Tl2  4  0.2500  0.2368  0.7283  1.0
  As  As3  4  0.2500  0.7124  0.3107  1.0
  S  S4  8  0.0277  0.7210  0.4684  1.0
  S  S5  4  0.2500  0.0173  0.2177  1.0
  S  S6  4  0.2500  0.5257  0.2788  1.0
]