data_[Ba16B32Te4O76]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  B  2.0400  0.8500  0.4100
  Te  2.1000  1.4000  1.2933
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.4974]
_cell_length_b [6.6598]
_cell_length_c [19.6629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8146]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba4B8TeO19]
_chemical_formula_sum '[Ba16 B32 Te4 O76]'
_cell_volume [1448.6140]
_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
[
  Ba  Ba0  4  0.1370  0.3561  0.2221  1
  Ba  Ba1  4  0.1758  0.2653  0.0113  1
  Ba  Ba2  4  0.2894  0.1475  0.6991  1
  Ba  Ba3  4  0.4165  0.4012  0.9104  1
  B  B4  4  0.0482  0.4321  0.8412  1
  B  B5  4  0.0511  0.2523  0.5818  1
  B  B6  4  0.1571  0.2385  0.3948  1
  B  B7  4  0.1698  0.1068  0.8414  1
  B  B8  4  0.2344  0.2919  0.5285  1
  B  B9  4  0.3533  0.1132  0.3738  1
  B  B10  4  0.4097  0.0449  0.5483  1
  B  B11  4  0.4522  0.5952  0.0793  1
  Te  Te12  4  0.4486  0.3516  0.2110  1
  O  O13  4  0.0439  0.0372  0.5649  1
  O  O14  4  0.0475  0.2902  0.6568  1
  O  O15  4  0.0654  0.3502  0.3407  1
  O  O16  4  0.1109  0.0517  0.7661  1
  O  O17  4  0.1307  0.0190  0.3907  1
  O  O18  4  0.1474  0.3112  0.4614  1
  O  O19  4  0.1626  0.3211  0.8568  1
  O  O20  4  0.1688  0.3390  0.5819  1
  O  O21  4  0.2805  0.2670  0.3838  1
  O  O22  4  0.2901  0.0860  0.5413  1
  O  O23  4  0.3031  0.0692  0.8478  1
  O  O24  4  0.3033  0.2356  0.1550  1
  O  O25  4  0.3340  0.4379  0.5320  1
  O  O26  4  0.3660  0.4968  0.2666  1
  O  O27  4  0.4419  0.1455  0.0334  1
  O  O28  4  0.4504  0.4045  0.6554  1
  O  O29  4  0.4735  0.1029  0.2662  1
  O  O30  4  0.4757  0.1462  0.3891  1
  O  O31  4  0.4954  0.1931  0.5712  1
]