data_[Hf4Ta4Br4]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.4525]
_cell_length_b [3.4997]
_cell_length_c [14.5428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2742]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfTaBr]
_chemical_formula_sum '[Hf4 Ta4 Br4]'
_cell_volume [273.8794]
_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  0.0641  0.0000  0.2708  1
  Ta  Ta1  4  0.2193  0.5000  0.4266  1
  Br  Br2  4  0.1501  0.5000  0.8663  1
]