data_[Cs4Ba4B4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9573]
_cell_length_b [6.5394]
_cell_length_c [7.1068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsBaBO3]
_chemical_formula_sum '[Cs4 Ba4 B4 O12]'
_cell_volume [451.7836]
_cell_formula_units_Z [4]
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  2  0.0000  0.5000  0.0000  1.0
  Cs  Cs1  2  0.0000  0.5000  0.5000  1.0
  Ba  Ba2  4  0.1607  0.0000  0.7180  1.0
  B  B3  4  0.1548  0.0000  0.2445  1.0
  O  O4  8  0.1114  0.1819  0.3185  1.0
  O  O5  4  0.2366  0.0000  0.1102  1.0
]