data_HfRe2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.84
_cell_length_b   9.84
_cell_length_c   9.84
_cell_angle_alpha   16.32
_cell_angle_beta   16.32
_cell_angle_gamma   16.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRe2Pd
_chemical_formula_sum   'Hf1 Re2 Pd1'
_cell_volume   65.54
_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  0.55  1.0
  Re  Re2  1  0.0  0.0  0.42  1.0
  Re  Re3  1  0.0  0.0  0.69  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0

data_HfRe2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   2.79
_cell_length_c   9.84
_cell_angle_alpha   90.0
_cell_angle_beta   99.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfRe2Pd
_chemical_formula_sum   'Hf2 Re4 Pd2'
_cell_volume   131.09
_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  0.45  1.0
  Re  Re1  2  0.0  0.0  0.31  1.0
  Re  Re2  2  0.0  0.0  0.58  1.0
  Pd  Pd3  2  0.0  0.0  0.0  1.0

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