data_[Na8Ca8B8O24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [10.2844]
_cell_length_b [3.5360]
_cell_length_c [19.2270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2694]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [NaCaBO3]
_chemical_formula_sum '[Na8 Ca8 B8 O24]'
_cell_volume [591.2043]
_cell_formula_units_Z [8]
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
[
  Na  Na0  2  0.0037  0.3780  0.2486  1
  Na  Na1  2  0.1315  0.2367  0.0995  1
  Na  Na2  2  0.1662  0.2133  0.9187  1
  Na  Na3  2  0.8431  0.2039  0.5832  1
  Ca  Ca4  2  0.4323  0.2343  0.3998  1
  Ca  Ca5  2  0.4912  0.4698  0.7473  1
  Ca  Ca6  2  0.5641  0.2345  0.0986  1
  Ca  Ca7  2  0.8728  0.2409  0.4052  1
  B  B8  2  0.2262  0.1605  0.7531  1
  B  B9  2  0.2908  0.3200  0.5384  1
  B  B10  2  0.7059  0.3192  0.9574  1
  B  B11  2  0.7721  0.1646  0.7498  1
  O  O12  2  0.0914  0.2375  0.6809  1
  O  O13  2  0.1346  0.2499  0.4947  1
  O  O14  2  0.2488  0.2652  0.8301  1
  O  O15  2  0.3485  0.0339  0.2568  1
  O  O16  2  0.3650  0.4815  0.1109  1
  O  O17  2  0.3793  0.2263  0.5042  1
  O  O18  2  0.6262  0.2333  0.9959  1
  O  O19  2  0.6336  0.4638  0.3868  1
  O  O20  2  0.6567  0.0446  0.2495  1
  O  O21  2  0.7532  0.2615  0.6742  1
  O  O22  2  0.8591  0.2257  0.9919  1
  O  O23  2  0.9039  0.2613  0.8247  1
]