data_Hf2CrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CrPd
_chemical_formula_sum   'Hf2 Cr1 Pd1'
_cell_volume   69.25
_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  Hf1  1  0.62  0.62  0.54  1.0
  Hf  Hf2  1  0.62  0.62  0.08  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.31  1.0

data_Hf2CrPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2CrPd
_chemical_formula_sum   'Hf4 Cr2 Pd2'
_cell_volume   138.51
_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  0.12  0.5  0.08  1.0
  Hf  Hf1  2  0.12  0.5  0.54  1.0
  Cr  Cr2  2  0.0  0.0  0.0  1.0
  Pd  Pd3  2  0.0  0.0  0.31  1.0

Hf Hf Cr Pd
Hf Hf Cr Pd 0 3 o + o 0 3 + o o 0 3 + + o 0 1 o o o 1 2 + + o 1 3 + + o 2 3 o o o 