data_[K1Tl2Sb1Br8]
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
  Sb  2.0500  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8873]
_cell_length_b [9.3710]
_cell_length_c [7.1891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [KTl2SbBr8]
_chemical_formula_sum '[K1 Tl2 Sb1 Br8]'
_cell_volume [463.9837]
_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  0.0000  0.5000  0.0000  1.0
  Tl  Tl1  2  0.5000  0.2490  0.5000  1.0
  Sb  Sb2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.2232  0.2112  0.1683  1.0
  Br  Br4  2  0.2522  0.0000  0.6947  1.0
  Br  Br5  2  0.2921  0.5000  0.6455  1.0
]