data_HfAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   143.21
_cell_angle_beta   134.04
_cell_angle_gamma   60.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAs
_chemical_formula_sum   'Hf2 As2'
_cell_volume   77.24
_cell_formula_units_Z   2
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  Hf2  1  0.0  0.1  0.76  1.0
  Hf  Hf3  1  0.79  0.1  0.13  1.0
  As  As0  1  0.79  0.9  0.83  1.0
  As  As1  1  0.0  0.31  0.07  1.0

data_HfAs
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.57
_cell_length_b   4.42
_cell_length_c   5.66
_cell_angle_alpha   112.98
_cell_angle_beta   108.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfAs
_chemical_formula_sum   'Hf2 As2'
_cell_volume   77.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.21  0.82  0.71  1.0
  As  As1  2  0.49  0.09  0.2  1.0

Hf Hf As As