data_[Na4Ca16B12O36]
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 [Ama2]
_cell_length_a [10.7774]
_cell_length_b [11.3741]
_cell_length_c [6.5395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [NaCa4(BO3)3]
_chemical_formula_sum '[Na4 Ca16 B12 O36]'
_cell_volume [801.6338]
_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
[
  Na  Na0  4  0.2500  0.4251  0.9613  1
  Ca  Ca1  8  0.0279  0.2141  0.3914  1
  Ca  Ca2  4  0.0000  0.0000  0.0327  1
  Ca  Ca3  4  0.2500  0.1496  0.7581  1
  B  B4  4  0.0000  0.0000  0.6077  1
  B  B5  4  0.2500  0.1722  0.1840  1
  B  B6  4  0.2500  0.3782  0.5463  1
  O  O7  8  0.0287  0.1028  0.7127  1
  O  O8  8  0.1389  0.1904  0.0783  1
  O  O9  8  0.1390  0.3383  0.6378  1
  O  O10  4  0.0000  0.0000  0.3970  1
  O  O11  4  0.2500  0.1414  0.3877  1
  O  O12  4  0.2500  0.4558  0.3869  1
]