data_[Hf12Ga4B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ga  1.8100  1.3000  0.7600
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.8404]
_cell_length_b [5.8404]
_cell_length_c [11.6354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Hf6Ga2B]
_chemical_formula_sum '[Hf12 Ga4 B2]'
_cell_volume [396.8847]
_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
[
  Hf  Hf0  8  0.1916  0.8084  0.1406  1
  Hf  Hf1  4  0.2162  0.7838  0.5000  1
  Ga  Ga2  4  0.0000  0.0000  0.3252  1
  B  B3  2  0.0000  0.0000  0.0000  1
]