data_[K4Ba2Tl2As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.8635]
_cell_length_b [9.5732]
_cell_length_c [8.7376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [K2BaTlAs2]
_chemical_formula_sum '[K4 Ba2 Tl2 As4]'
_cell_volume [406.8163]
_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  0.0000  0.1738  0.3639  1.0
  K  K1  2  0.5000  0.0834  0.0349  1.0
  Ba  Ba2  2  0.0000  0.4437  0.9797  1.0
  Tl  Tl3  2  0.5000  0.3127  0.6493  1.0
  As  As4  2  0.0000  0.1654  0.7500  1.0
  As  As5  2  0.5000  0.4022  0.2679  1.0
]