data_[Cs9Li12B21O42]
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
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [6.8943]
_cell_length_b [6.8943]
_cell_length_c [26.5021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Cs3Li4(BO2)7]
_chemical_formula_sum '[Cs9 Li12 B21 O42]'
_cell_volume [1090.9228]
_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
[
  Cs  Cs0  6  0.0077  0.5391  0.8910  1
  Cs  Cs1  3  0.0000  0.9280  0.6667  1
  Li  Li2  6  0.1170  0.4681  0.1220  1
  Li  Li3  6  0.2391  0.6039  0.0222  1
  B  B4  6  0.0285  0.4945  0.5860  1
  B  B5  6  0.0863  0.7804  0.2103  1
  B  B6  6  0.1511  0.6437  0.2946  1
  B  B7  3  0.0000  0.0385  0.1667  1
  O  O8  6  0.0024  0.9360  0.1211  1
  O  O9  6  0.0091  0.6309  0.2558  1
  O  O10  6  0.0780  0.4979  0.3328  1
  O  O11  6  0.0854  0.4203  0.5428  1
  O  O12  6  0.1582  0.6625  0.7431  1
  O  O13  6  0.1867  0.5653  0.6264  1
  O  O14  3  0.0000  0.2322  0.1667  1
  O  O15  3  0.0000  0.6300  0.1667  1
]