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 [P-1]
_cell_length_a [6.1518]
_cell_length_b [6.5513]
_cell_length_c [6.5703]
_cell_angle_alpha [96.7740]
_cell_angle_beta [107.4829]
_cell_angle_gamma [96.0338]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KTlS2]
_chemical_formula_sum '[K2 Tl2 S4]'
_cell_volume [248.0260]
_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  2  0.2207  0.7018  0.9101  1.0
  Tl  Tl1  2  0.3071  0.2005  0.4817  1.0
  S  S2  2  0.0858  0.7550  0.3483  1.0
  S  S3  2  0.2136  0.2051  0.8977  1.0
]