data_[K4Tl12As4]
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 [P2_1/c]
_cell_length_a [9.7485]
_cell_length_b [6.9336]
_cell_length_c [12.6857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.1353]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KTl3As]
_chemical_formula_sum '[K4 Tl12 As4]'
_cell_volume [665.0981]
_cell_formula_units_Z [4]
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  4  0.2130  0.6612  0.1944  1.0
  Tl  Tl1  4  0.0031  0.1367  0.1381  1.0
  Tl  Tl2  4  0.2939  0.1682  0.0759  1.0
  Tl  Tl3  4  0.4723  0.2404  0.4109  1.0
  As  As4  4  0.1937  0.5069  0.9113  1.0
]