data_MgPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   4.21
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPd2
_chemical_formula_sum   'Mg4 Pd8'
_cell_volume   189.2
_cell_formula_units_Z   4
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
  Mg  Mg0  1  0.56  0.05  0.26  1.0
  Mg  Mg1  1  0.71  0.16  0.33  1.0
  Mg  Mg2  1  0.96  0.16  0.88  1.0
  Mg  Mg3  1  0.8  0.05  0.81  1.0
  Pd  Pd4  1  0.62  0.05  0.57  1.0
  Pd  Pd5  1  0.66  0.16  0.65  1.0
  Pd  Pd6  1  0.9  0.16  0.57  1.0
  Pd  Pd7  1  0.86  0.05  0.5  1.0
  Pd  Pd8  1  0.18  0.05  0.97  1.0
  Pd  Pd9  1  0.1  0.16  0.9  1.0
  Pd  Pd10  1  0.34  0.16  0.17  1.0
  Pd  Pd11  1  0.42  0.05  0.24  1.0

data_MgPd2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.21
_cell_length_b   5.52
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgPd2
_chemical_formula_sum   'Mg4 Pd8'
_cell_volume   189.2
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Mg  Mg0  2  0.45  0.04  0.24  1.0
  Mg  Mg1  2  0.45  0.8  0.69  1.0
  Pd  Pd2  2  0.45  0.1  0.93  1.0
  Pd  Pd3  2  0.45  0.42  0.4  1.0
  Pd  Pd4  2  0.45  0.66  0.67  1.0
  Pd  Pd5  2  0.45  0.86  0.0  1.0

Mg Mg Mg Mg Pd Pd Pd Pd Pd Pd Pd Pd
Mg Mg Mg Mg Pd Pd Pd Pd Pd Pd Pd Pd 0 11 o o o 0 1 o o o 2 9 + o o 2 3 o o o 4 5 o o o 6 7 o o o 8 9 o o o 10 11 o o o 