data_[K2Tl2S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.5666]
_cell_length_b [8.3464]
_cell_length_c [8.5050]
_cell_angle_alpha [115.2959]
_cell_angle_beta [92.6019]
_cell_angle_gamma [105.2871]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KTlS2]
_chemical_formula_sum '[K2 Tl2 S4]'
_cell_volume [278.0346]
_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
[
  K  K0  1  0.2645  0.9928  0.7033  1.0
  K  K1  1  0.9922  0.4466  0.7171  1.0
  Tl  Tl2  1  0.4919  0.4146  0.2776  1.0
  Tl  Tl3  1  0.6919  0.9232  0.3024  1.0
  S  S4  1  0.3342  0.1790  0.4438  1.0
  S  S5  1  0.6371  0.7404  0.7357  1.0
  S  S6  1  0.8709  0.9595  0.9813  1.0
  S  S7  1  0.8720  0.2205  0.0037  1.0
]