data_[Na2Mg28B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Mg  1.3100  1.5000  0.8600
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [9.9490]
_cell_length_b [6.2364]
_cell_length_c [11.4680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [NaMg14B]
_chemical_formula_sum '[Na2 Mg28 B2]'
_cell_volume [711.5447]
_cell_formula_units_Z [2]
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  0.5000  0.0000  0.8235  1
  Mg  Mg1  8  0.2691  0.2352  0.4109  1
  Mg  Mg2  4  0.0000  0.2492  0.0706  1
  Mg  Mg3  4  0.2422  0.0000  0.6647  1
  Mg  Mg4  4  0.2582  0.0000  0.1651  1
  Mg  Mg5  4  0.5000  0.2478  0.5796  1
  Mg  Mg6  2  0.0000  0.0000  0.3236  1
  Mg  Mg7  2  0.0000  0.0000  0.8325  1
  B  B8  2  0.5000  0.0000  0.4165  1
]