data_[K2Tl2As4]
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 [Cm]
_cell_length_a [12.8397]
_cell_length_b [3.7966]
_cell_length_c [5.3914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KTlAs2]
_chemical_formula_sum '[K2 Tl2 As4]'
_cell_volume [248.5716]
_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  0.4687  0.0000  0.4391  1.0
  Tl  Tl1  2  0.2547  0.0000  0.7918  1.0
  As  As2  2  0.0762  0.0000  0.0220  1.0
  As  As3  2  0.2004  0.5000  0.2471  1.0
]