data_[K3Ca3Al6Br24]
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
  Al  1.6100  1.2500  0.6750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.0361]
_cell_length_b [7.0361]
_cell_length_c [29.9648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KCa(AlBr4)2]
_chemical_formula_sum '[K3 Ca3 Al6 Br24]'
_cell_volume [1284.6996]
_cell_formula_units_Z [3]
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  3  -0.0000  0.0000  0.5000  1
  Ca  Ca1  3  0.0000  0.0000  0.0000  1
  Al  Al2  6  0.0000  0.0000  0.2519  1
  Br  Br3  18  0.0036  0.3422  0.0582  1
  Br  Br4  6  0.0000  0.0000  0.1733  1
]