data_ZrPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   141.08
_cell_angle_beta   138.23
_cell_angle_gamma   58.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPd2
_chemical_formula_sum   'Zr1 Pd2'
_cell_volume   52.78
_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  0.0  1.0
  Pd  Pd0  1  0.0  0.0  0.97  1.0
  Pd  Pd1  1  0.0  0.0  0.81  1.0

data_ZrPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.59
_cell_length_c   5.03
_cell_angle_alpha   110.88
_cell_angle_beta   109.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPd2
_chemical_formula_sum   'Zr1 Pd2'
_cell_volume   52.78
_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  0.0  0.0  1.0
  Pd  Pd1  1  0.03  0.03  0.03  1.0
  Pd  Pd2  1  0.19  0.19  0.19  1.0

Zr Pd Pd
Zr Pd Pd 0 1 o o - 0 2 o o - 1 2 o o o 