data_ZrPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   5.82
_cell_angle_alpha   106.81
_cell_angle_beta   106.81
_cell_angle_gamma   44.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPd5
_chemical_formula_sum   'Zr1 Pd5'
_cell_volume   96.37
_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  Zr5  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.79  0.0  0.94  1.0
  Pd  Pd1  1  0.54  0.0  0.81  1.0
  Pd  Pd2  1  0.09  0.0  0.76  1.0
  Pd  Pd3  1  0.86  0.0  0.71  1.0
  Pd  Pd4  1  0.61  0.0  0.59  1.0

data_ZrPd5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   4.98
_cell_length_c   5.82
_cell_angle_alpha   106.81
_cell_angle_beta   90.0
_cell_angle_gamma   112.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPd5
_chemical_formula_sum   'Zr1 Pd5'
_cell_volume   96.37
_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  0.0  0.14  0.29  1.0
  Pd  Pd2  1  0.0  0.21  0.06  1.0
  Pd  Pd3  1  0.0  0.39  0.41  1.0
  Pd  Pd4  1  0.0  0.46  0.19  1.0
  Pd  Pd5  1  0.0  0.91  0.24  1.0

Zr Pd Pd Pd Pd Pd
Zr Pd Pd Pd Pd Pd 0 1 - o - 1 2 o o o 2 5 o o o 3 4 - o o 4 5 o o o 