data_Zr2PPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   6.83
_cell_angle_alpha   104.79
_cell_angle_beta   104.79
_cell_angle_gamma   58.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PPd
_chemical_formula_sum   'Zr2 P1 Pd1'
_cell_volume   78.09
_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  Zr2  1  0.38  0.0  0.5  1.0
  Zr  Zr3  1  0.15  0.0  0.04  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.26  0.0  0.27  1.0

data_Zr2PPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.74
_cell_length_c   6.83
_cell_angle_alpha   104.79
_cell_angle_beta   90.0
_cell_angle_gamma   119.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PPd
_chemical_formula_sum   'Zr2 P1 Pd1'
_cell_volume   78.09
_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  0.0  0.62  0.5  1.0
  Zr  Zr1  1  0.0  0.85  0.96  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.74  0.73  1.0

Zr Zr P Pd
Zr Zr P Pd 0 3 o o o 1 2 o o o 1 3 o o o 