data_[Hf1V2Re3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  V  1.6300  1.3500  0.7775
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.6745]
_cell_length_b [3.6745]
_cell_length_c [7.0886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [HfV2Re3]
_chemical_formula_sum '[Hf1 V2 Re3]'
_cell_volume [95.7122]
_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  0.0000  0.0000  0.0000  1
  V  V1  2  0.0000  0.5000  0.6837  1
  Re  Re2  2  0.0000  0.5000  0.3352  1
  Re  Re3  1  0.5000  0.5000  0.0000  1
]