data_[Na16Co16B16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Co  1.8800  1.3500  0.7683
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.2291]
_cell_length_b [9.1571]
_cell_length_c [10.2806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [NaCoB]
_chemical_formula_sum '[Na16 Co16 B16]'
_cell_volume [586.4038]
_cell_formula_units_Z [16]
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  16  0.1250  0.1250  0.1250  1
  Co  Co1  16  0.0000  0.0000  0.3710  1
  B  B2  16  0.0000  0.1588  0.5000  1
]