data_ZrFePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   135.51
_cell_angle_beta   130.7
_cell_angle_gamma   68.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFePd2
_chemical_formula_sum   'Zr1 Fe1 Pd2'
_cell_volume   63.28
_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
  Zr  Zr3  1  0.0  0.0  0.09  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.87  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.06  0.09  1.0

data_ZrFePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   4.13
_cell_length_c   4.95
_cell_angle_alpha   114.65
_cell_angle_beta   112.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFePd2
_chemical_formula_sum   'Zr1 Fe1 Pd2'
_cell_volume   63.28
_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
  Zr  Zr0  1  0.91  0.91  0.91  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.87  1.0  0.87  1.0
  Pd  Pd3  1  0.91  0.98  0.98  1.0

Zr Fe Pd Pd
Zr Fe Pd Pd 0 3 o o o 0 2 - o o 1 3 o o o 2 3 + o o 