data_[Cs12Li6Y6Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Li  0.9800  1.4500  0.9000
  Y  1.2200  1.8000  1.0400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.9402]
_cell_length_b [7.9402]
_cell_length_c [39.6505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2LiYBr6]
_chemical_formula_sum '[Cs12 Li6 Y6 Br36]'
_cell_volume [2164.9400]
_cell_formula_units_Z [6]
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
[
  Cs  Cs0  6  0.0000  0.0000  0.1256  1.0
  Cs  Cs1  6  0.0000  0.0000  0.2906  1.0
  Li  Li2  3  -0.0000  -0.0000  0.5000  1.0
  Li  Li3  3  0.0000  0.0000  0.0000  1.0
  Y  Y4  6  0.0000  0.0000  0.4137  1.0
  Br  Br5  18  0.0029  0.5015  0.7073  1.0
  Br  Br6  18  0.0117  0.5058  0.1240  1.0
]