data_[Mg14Cd1B1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cd  1.6900  1.5500  1.0900
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [6.2317]
_cell_length_b [6.2317]
_cell_length_c [10.1861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg14CdB]
_chemical_formula_sum '[Mg14 Cd1 B1]'
_cell_volume [342.5686]
_cell_formula_units_Z [1]
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
[
  Mg  Mg0  6  0.1626  0.8374  0.2577  1
  Mg  Mg1  3  0.0007  0.5003  0.0000  1
  Mg  Mg2  3  0.5016  0.0032  0.5000  1
  Mg  Mg3  2  0.6667  0.3333  0.2477  1
  Cd  Cd4  1  0.0000  0.0000  0.0000  1
  B  B5  1  0.0000  0.0000  0.5000  1
]