data_HfSi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSi2Pd
_chemical_formula_sum   'Hf1 Si2 Pd1'
_cell_volume   66.34
_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  0.08  0.0  0.4  1.0
  Si  Si2  1  0.08  0.0  0.01  1.0
  Si  Si3  1  0.0  0.0  0.04  1.0
  Pd  Pd1  1  0.0  0.0  0.51  1.0

data_HfSi2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSi2Pd
_chemical_formula_sum   'Hf1 Si2 Pd1'
_cell_volume   66.34
_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  0.08  0.0  0.4  1.0
  Si  Si1  1  0.0  0.0  0.04  1.0
  Si  Si2  1  0.08  0.0  0.01  1.0
  Pd  Pd3  1  0.0  0.0  0.51  1.0

Hf Si Si Pd
Hf Si Si Pd 0 3 o o o 1 2 o o o 