data_[K4Ba2Ca2Br12]
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
  Ca  1.0000  1.8000  1.1400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9574]
_cell_length_b [8.4238]
_cell_length_c [13.9036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1896]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2BaCaBr6]
_chemical_formula_sum '[K4 Ba2 Ca2 Br12]'
_cell_volume [770.9154]
_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  0.2196  0.0772  0.2488  1.0
  Ba  Ba1  2  0.5000  0.0000  0.0000  1.0
  Ca  Ca2  2  0.0000  0.0000  0.5000  1.0
  Br  Br3  4  0.1051  0.2102  0.9269  1.0
  Br  Br4  4  0.2256  0.6861  0.9330  1.0
  Br  Br5  4  0.3694  0.0547  0.7345  1.0
]