data_[Hf1Mg14B1O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mg  1.3100  1.5000  0.8600
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.2777]
_cell_length_b [8.6695]
_cell_length_c [8.7176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [HfMg14BO16]
_chemical_formula_sum '[Hf1 Mg14 B1 O16]'
_cell_volume [323.2971]
_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
[
  Hf  Hf0  1  0.0000  0.0000  0.5000  1
  Mg  Mg1  4  0.0000  0.2544  0.2399  1
  Mg  Mg2  2  0.5000  0.0000  0.2329  1
  Mg  Mg3  2  0.5000  0.2484  0.0000  1
  Mg  Mg4  2  0.5000  0.2578  0.5000  1
  Mg  Mg5  2  0.5000  0.5000  0.2470  1
  Mg  Mg6  1  0.0000  0.5000  0.0000  1
  Mg  Mg7  1  0.0000  0.5000  0.5000  1
  B  B8  1  0.0000  0.0000  0.0000  1
  O  O9  4  0.5000  0.2473  0.2498  1
  O  O10  2  0.0000  0.0000  0.2660  1
  O  O11  2  0.0000  0.2542  0.5000  1
  O  O12  2  0.0000  0.2670  0.0000  1
  O  O13  2  0.0000  0.5000  0.2534  1
  O  O14  1  0.5000  0.0000  0.0000  1
  O  O15  1  0.5000  0.0000  0.5000  1
  O  O16  1  0.5000  0.5000  0.0000  1
  O  O17  1  0.5000  0.5000  0.5000  1
]