data_[K1Tl1As2]
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
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.2601]
_cell_length_b [3.8360]
_cell_length_c [6.5636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [KTlAs2]
_chemical_formula_sum '[K1 Tl1 As2]'
_cell_volume [126.8105]
_cell_formula_units_Z [1]
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  0.4497  0.0000  0.5697  1.0
  Tl  Tl1  1  0.7901  0.5000  0.1386  1.0
  As  As2  1  0.0211  0.5000  0.7775  1.0
  As  As3  1  0.2391  0.0000  0.0142  1.0
]