data_Zr2Pd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Pd3
_chemical_formula_sum   'Zr2 Pd3'
_cell_volume   102.47
_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  0.31  0.33  0.15  1.0
  Zr  Zr4  1  0.0  0.67  0.39  1.0
  Pd  Pd0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.31  0.33  0.92  1.0
  Pd  Pd2  1  0.0  0.67  0.62  1.0

data_Zr2Pd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Pd3
_chemical_formula_sum   'Zr2 Pd3'
_cell_volume   102.47
_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  0.67  0.39  1.0
  Zr  Zr1  1  0.31  0.33  0.15  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.67  0.62  1.0
  Pd  Pd4  1  0.31  0.33  0.92  1.0

Zr Zr Pd Pd Pd
Zr Zr Pd Pd Pd 0 3 o o - 0 2 o o o 1 4 o o o 2 3 o o - 