data_Zr2RePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   143.31
_cell_angle_beta   131.6
_cell_angle_gamma   62.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2RePd
_chemical_formula_sum   'Zr2 Re1 Pd1'
_cell_volume   74.58
_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  0.0  0.0  0.13  1.0
  Zr  Zr3  1  0.0  0.27  0.35  1.0
  Re  Re1  1  0.74  0.0  0.29  1.0
  Pd  Pd0  1  0.0  0.0  0.69  1.0

data_Zr2RePd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.53
_cell_length_c   5.53
_cell_angle_alpha   114.2
_cell_angle_beta   108.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2RePd
_chemical_formula_sum   'Zr2 Re1 Pd1'
_cell_volume   74.58
_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  0.65  0.91  0.91  1.0
  Zr  Zr1  1  0.87  0.87  0.87  1.0
  Re  Re2  1  0.45  0.71  0.45  1.0
  Pd  Pd3  1  0.31  0.31  0.31  1.0

Zr Zr Re Pd
Zr Zr Re Pd 0 1 o o o 2 3 + o o 