data_[Hf12In4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  In  1.7800  1.5500  0.9400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7821]
_cell_length_b [4.7375]
_cell_length_c [8.3741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf3InB]
_chemical_formula_sum '[Hf12 In4 B4]'
_cell_volume [389.4094]
_cell_formula_units_Z [4]
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  4  0.1136  0.0000  0.2037  1.0
  Hf  Hf1  4  0.1370  0.5000  0.9361  1.0
  Hf  Hf2  4  0.1396  0.0000  0.6684  1.0
  In  In3  4  0.1084  0.5000  0.4323  1.0
  B  B4  4  0.1219  0.0000  0.9293  1.0
]