data_[K4Ca2Tl2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7814]
_cell_length_b [8.2192]
_cell_length_c [13.5925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2CaTlBr6]
_chemical_formula_sum '[K4 Ca2 Tl2 Br12]'
_cell_volume [715.0948]
_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  4  0.2198  0.5819  0.7500  1
  Ca  Ca1  2  0.5000  0.0000  0.0000  1
  Tl  Tl2  2  0.0000  0.0000  0.5000  1
  Br  Br3  4  0.1374  0.6903  0.4401  1
  Br  Br4  4  0.2515  0.2027  0.4375  1
  Br  Br5  4  0.3776  0.5386  0.2552  1
]