data_HfAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   80.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAs3
_chemical_formula_sum   'Hf2 As6'
_cell_volume   156.64
_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  Hf6  1  0.14  0.93  0.35  1.0
  Hf  Hf7  1  0.14  0.07  0.05  1.0
  As  As0  1  0.14  0.34  0.05  1.0
  As  As1  1  0.14  0.66  0.35  1.0
  As  As2  1  0.59  0.37  0.05  1.0
  As  As3  1  0.69  0.63  0.35  1.0
  As  As4  1  0.69  0.37  0.05  1.0
  As  As5  1  0.59  0.63  0.35  1.0

data_HfAs3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.4
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   99.48
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfAs3
_chemical_formula_sum   'Hf2 As6'
_cell_volume   156.64
_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  0.35  0.0  0.07  1.0
  As  As1  2  0.35  0.0  0.34  1.0
  As  As2  2  0.35  0.45  0.37  1.0
  As  As3  2  0.35  0.55  0.37  1.0

Hf Hf As As As As As As