data_[Hf2Tc4B12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Tc  1.9000  1.3500  0.7417
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.0783]
_cell_length_b [7.8893]
_cell_length_c [7.4500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Hf(TcB3)2]
_chemical_formula_sum '[Hf2 Tc4 B12]'
_cell_volume [180.9256]
_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  2  0.0000  0.5000  0.8941  1
  Tc  Tc1  4  0.0000  0.3106  0.5166  1
  B  B2  4  0.0000  0.1790  0.7760  1
  B  B3  4  0.0000  0.2081  0.2408  1
  B  B4  2  0.0000  0.0000  0.1398  1
  B  B5  2  0.0000  0.0000  0.8994  1
]