data_Hf2ScPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.86
_cell_length_b   9.86
_cell_length_c   9.86
_cell_angle_alpha   18.34
_cell_angle_beta   18.34
_cell_angle_gamma   18.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScPd
_chemical_formula_sum   'Hf2 Sc1 Pd1'
_cell_volume   82.98
_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  0.07  1.0
  Hf  Hf1  1  0.0  0.0  0.01  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.54  1.0

data_Hf2ScPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   3.14
_cell_length_c   9.86
_cell_angle_alpha   90.0
_cell_angle_beta   100.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2ScPd
_chemical_formula_sum   'Hf4 Sc2 Pd2'
_cell_volume   165.95
_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  0.93  1.0
  Hf  Hf1  2  0.0  0.0  0.99  1.0
  Sc  Sc2  2  0.0  0.0  0.0  1.0
  Pd  Pd3  2  0.0  0.0  0.46  1.0

Hf Hf Sc Pd
Hf Hf Sc Pd 0 1 o o o 1 2 o o o 3 3 o + - 3 3 + - o 3 3 + o - 