data_[Hf1Ta5B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ta  1.5000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P4/m]
_cell_length_a [6.2612]
_cell_length_b [6.2612]
_cell_length_c [3.3148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [HfTa5B4]
_chemical_formula_sum '[Hf1 Ta5 B4]'
_cell_volume [129.9481]
_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  0.5000  0.5000  0.0000  1.0
  Ta  Ta1  4  0.1729  0.3212  0.5000  1.0
  Ta  Ta2  1  0.0000  0.0000  0.0000  1.0
  B  B3  4  0.1051  0.6069  0.0000  1.0
]