data_[Cs12Li6Cr6H36]
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
  Cr  1.6600  1.4000  0.9400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2059]
_cell_length_b [6.2059]
_cell_length_c [28.8816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2LiCrH6]
_chemical_formula_sum '[Cs12 Li6 Cr6 H36]'
_cell_volume [963.3009]
_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  0.1284  1.0
  Cs  Cs1  6  0.0000  0.0000  0.2842  1.0
  Li  Li2  6  0.0000  0.0000  0.4104  1.0
  Cr  Cr3  3  -0.0000  -0.0000  0.5000  1.0
  Cr  Cr4  3  0.0000  0.0000  0.0000  1.0
  H  H5  18  0.0557  0.5278  0.7011  1.0
  H  H6  18  0.0825  0.5413  0.1283  1.0
]