data_HfSc2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.6
_cell_length_b   9.6
_cell_length_c   9.6
_cell_angle_alpha   19.23
_cell_angle_beta   19.23
_cell_angle_gamma   19.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Si
_chemical_formula_sum   'Hf1 Sc2 Si1'
_cell_volume   83.87
_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  Hf0  1  0.0  0.0  0.13  1.0
  Sc  Sc1  1  0.0  0.0  0.97  1.0
  Sc  Sc2  1  0.0  0.0  0.29  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_HfSc2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   3.21
_cell_length_c   9.6
_cell_angle_alpha   90.0
_cell_angle_beta   101.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfSc2Si
_chemical_formula_sum   'Hf2 Sc4 Si2'
_cell_volume   167.73
_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  0.87  1.0
  Sc  Sc1  2  -0.0  0.0  0.71  1.0
  Sc  Sc2  2  -0.0  0.0  0.03  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

Hf Sc Sc Si
Hf Sc Sc Si 0 3 o o o 0 2 o o o 1 3 o o + 