data_[Hf4Ta4Re8]
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
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5160]
_cell_length_b [6.0443]
_cell_length_c [5.5846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfTaRe2]
_chemical_formula_sum '[Hf4 Ta4 Re8]'
_cell_volume [287.4559]
_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  0.0309  0.7500  0.6178  1
  Ta  Ta1  4  0.0586  0.2500  0.8768  1
  Re  Re2  8  0.2155  0.5393  0.1358  1
]