data_HfCuSiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   9.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCuSiAs
_chemical_formula_sum   'Hf2 Cu2 Si2 As2'
_cell_volume   128.34
_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  Hf0  1  0.0  0.83  0.45  1.0
  Hf  Hf1  1  0.83  0.0  0.11  1.0
  Cu  Cu2  1  0.83  0.83  0.78  1.0
  Cu  Cu3  1  0.0  0.0  0.78  1.0
  Si  Si4  1  0.83  0.83  0.0  1.0
  Si  Si5  1  0.0  0.0  0.0  1.0
  As  As6  1  0.0  0.83  0.03  1.0
  As  As7  1  0.83  0.0  0.52  1.0

data_HfCuSiAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   9.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfCuSiAs
_chemical_formula_sum   'Hf4 Cu4 Si4 As4'
_cell_volume   256.68
_cell_formula_units_Z   4
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  0.45  1.0
  Hf  Hf1  2  0.33  0.5  0.11  1.0
  Si  Si2  4  0.42  0.42  -0.0  1.0
  Cu  Cu3  4  0.42  0.42  0.78  1.0
  As  As4  2  0.0  0.0  0.03  1.0
  As  As5  2  0.33  0.5  0.52  1.0

Hf Hf Cu Cu Si Si As As