data_Hf2ReAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   130.7
_cell_angle_beta   127.18
_cell_angle_gamma   75.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ReAs
_chemical_formula_sum   'Hf2 Re1 As1'
_cell_volume   72.12
_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  Hf1  1  0.0  0.21  0.93  1.0
  Hf  Hf2  1  0.07  0.0  0.01  1.0
  Re  Re3  1  0.0  0.0  0.94  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Hf2ReAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.42
_cell_length_c   4.97
_cell_angle_alpha   116.41
_cell_angle_beta   114.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ReAs
_chemical_formula_sum   'Hf2 Re1 As1'
_cell_volume   72.12
_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  0.06  0.99  0.06  1.0
  Hf  Hf1  1  0.07  0.28  0.28  1.0
  Re  Re2  1  0.06  0.06  0.06  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Hf Hf Re As