data_[K8Ca4Tl4Br20]
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 [Cmc2_1]
_cell_length_a [4.4682]
_cell_length_b [18.9221]
_cell_length_c [16.9268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2CaTlBr5]
_chemical_formula_sum '[K8 Ca4 Tl4 Br20]'
_cell_volume [1431.1191]
_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  0.0000  0.0532  0.6560  1.0
  K  K1  4  0.0000  0.1531  0.2617  1.0
  Ca  Ca2  4  0.0000  0.2569  0.0355  1.0
  Tl  Tl3  4  0.0000  0.4418  0.4372  1.0
  Br  Br4  4  0.0000  0.1063  0.0642  1.0
  Br  Br5  4  0.0000  0.2344  0.6568  1.0
  Br  Br6  4  0.0000  0.2589  0.4221  1.0
  Br  Br7  4  0.0000  0.4065  0.0227  1.0
  Br  Br8  4  0.0000  0.4735  0.7676  1.0
]