data_HfSiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.23
_cell_length_b   10.23
_cell_length_c   10.23
_cell_angle_alpha   16.93
_cell_angle_beta   16.93
_cell_angle_gamma   16.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiAs2
_chemical_formula_sum   'Hf1 Si1 As2'
_cell_volume   79.3
_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  Hf2  1  0.0  0.0  0.33  1.0
  Si  Si3  1  0.0  0.0  0.45  1.0
  As  As0  1  0.0  0.0  0.75  1.0
  As  As1  1  0.0  0.0  0.1  1.0

data_HfSiAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.22
_cell_length_b   3.01
_cell_length_c   10.23
_cell_angle_alpha   90.0
_cell_angle_beta   99.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfSiAs2
_chemical_formula_sum   'Hf2 Si2 As4'
_cell_volume   158.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.67  1.0
  Si  Si1  2  0.0  0.0  0.55  1.0
  As  As2  2  0.0  0.0  0.25  1.0
  As  As3  2  0.0  0.0  0.9  1.0

Hf Si As As
Hf Si As As 0 1 o o o 0 3 o o o 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 3 3 o + - 3 3 + - o 3 3 + o - 