data_[K1Ba2Tl1Br8]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.1432]
_cell_length_b [9.8158]
_cell_length_c [7.2010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [KBa2TlBr8]
_chemical_formula_sum '[K1 Ba2 Tl1 Br8]'
_cell_volume [504.8565]
_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
  Ba  Ba1  2  0.5000  0.2458  0.5000  1.0
  Tl  Tl2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.2305  0.2083  0.8689  1.0
  Br  Br4  2  0.2266  0.0000  0.3388  1.0
  Br  Br5  2  0.2539  0.5000  0.3730  1.0
]