data_HfAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAs
_chemical_formula_sum   'Hf2 As2'
_cell_volume   87.09
_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  0.24  0.39  0.35  1.0
  Hf  Hf3  1  0.24  0.61  0.66  1.0
  As  As0  1  0.24  0.39  0.3  1.0
  As  As1  1  0.24  0.61  0.72  1.0

data_HfAs
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.17
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfAs
_chemical_formula_sum   'Hf2 As2'
_cell_volume   87.09
_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  0.0  0.39  0.35  1.0
  As  As1  2  0.0  0.39  0.29  1.0

Hf Hf As As