data_ZrFe2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   134.71
_cell_angle_beta   134.71
_cell_angle_gamma   65.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2Pd
_chemical_formula_sum   'Zr1 Fe2 Pd1'
_cell_volume   61.08
_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  0.0  1.0
  Fe  Fe0  1  0.91  0.0  0.08  1.0
  Fe  Fe1  1  0.0  0.91  0.08  1.0
  Pd  Pd2  1  0.0  0.0  0.17  1.0

data_ZrFe2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   122.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrFe2Pd
_chemical_formula_sum   'Zr2 Fe4 Pd2'
_cell_volume   122.16
_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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  4  0.37  0.46  0.83  1.0
  Pd  Pd2  2  0.33  0.5  0.83  1.0

Zr Fe Fe Pd