data_[K2Tl2Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.8360]
_cell_length_b [7.9743]
_cell_length_c [5.4447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KTlSe4]
_chemical_formula_sum '[K2 Tl2 Se8]'
_cell_volume [362.3914]
_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  0.0101  0.0000  0.9317  1
  Tl  Tl1  2  0.2233  0.5000  0.1555  1
  Se  Se2  4  0.1291  0.2560  0.5408  1
  Se  Se3  2  0.3400  0.0000  0.7178  1
  Se  Se4  2  0.4237  0.0000  0.3673  1
]