data_[K3Li3Ca6Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.5110]
_cell_length_b [7.5110]
_cell_length_c [20.1342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KLiCa2Br6]
_chemical_formula_sum '[K3 Li3 Ca6 Br18]'
_cell_volume [983.6928]
_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  0.8016  1.0
  Li  Li1  3  0.0000  0.0000  0.3265  1.0
  Ca  Ca2  3  0.0000  0.0000  0.0049  1.0
  Ca  Ca3  3  0.0000  0.0000  0.5168  1.0
  Br  Br4  9  0.0121  0.3427  0.5882  1.0
  Br  Br5  9  0.0779  0.7221  0.0825  1.0
]