data_MgPd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   7.71
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPd4
_chemical_formula_sum   'Mg4 Pd16'
_cell_volume   352.68
_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  0.54  0.46  0.46  1.0
  Mg  Mg1  1  0.46  0.54  0.46  1.0
  Mg  Mg2  1  0.46  0.46  0.54  1.0
  Mg  Mg3  1  0.99  0.99  0.99  1.0
  Pd  Pd4  1  0.08  0.92  0.92  1.0
  Pd  Pd5  1  0.92  0.08  0.92  1.0
  Pd  Pd6  1  0.92  0.92  0.08  1.0
  Pd  Pd7  1  0.54  0.54  0.54  1.0
  Pd  Pd8  1  0.02  0.0  0.0  1.0
  Pd  Pd9  1  0.88  0.0  0.0  1.0
  Pd  Pd10  1  0.0  0.88  0.0  1.0
  Pd  Pd11  1  0.0  0.02  0.0  1.0
  Pd  Pd12  1  0.0  0.0  0.88  1.0
  Pd  Pd13  1  0.0  0.0  0.02  1.0
  Pd  Pd14  1  0.23  0.45  0.0  1.0
  Pd  Pd15  1  0.23  0.0  0.45  1.0
  Pd  Pd16  1  0.45  0.23  0.0  1.0
  Pd  Pd17  1  0.0  0.23  0.45  1.0
  Pd  Pd18  1  0.0  0.45  0.23  1.0
  Pd  Pd19  1  0.45  0.0  0.23  1.0

data_MgPd4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.59
_cell_length_b   12.59
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgPd4
_chemical_formula_sum   'Mg12 Pd48'
_cell_volume   1058.04
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.06  0.03  0.49  1.0
  Mg  Mg1  3  0.0  0.0  0.99  1.0
  Pd  Pd2  18  0.0  0.23  0.23  1.0
  Pd  Pd3  9  0.01  0.01  0.01  1.0
  Pd  Pd4  9  0.04  0.08  0.96  1.0
  Pd  Pd5  9  0.11  0.06  0.97  1.0
  Pd  Pd6  3  0.0  0.0  0.54  1.0

Mg Mg Mg Mg Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd
Mg Mg Mg Mg Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd Pd 0 7 o o o 0 14 o o o 0 15 o o o 0 16 o o o 0 19 o o o 1 7 o o o 1 14 o o o 1 16 o o o 1 17 o o o 1 18 o o o 2 7 o o o 2 15 o o o 2 17 o o o 2 18 o o o 2 19 o o o 3 11 + + + 3 8 + + + 3 13 + + + 3 4 + o o 3 5 o + o 3 6 o o + 3 9 o + + 3 10 + o + 3 12 + + o 3 14 + + + 3 15 + + + 3 16 + + + 3 17 + + + 3 18 + + + 3 19 + + + 4 10 o o + 4 12 o + o 4 13 o + + 4 11 o + + 4 8 o + + 4 16 o + + 4 19 o + + 5 12 + o o 5 13 + o + 5 11 + o + 5 8 + o + 5 9 o o + 5 14 + o + 5 18 + o + 6 9 o + o 6 10 + o o 6 13 + + o 6 11 + + o 6 8 + + o 6 15 + + o 6 17 + + o 8 10 o - o 8 12 o o - 8 14 o o o 8 15 o o o 8 16 o o o 8 17 o o o 8 18 o o o 8 19 o o o 9 13 + o o 9 11 + o o 9 17 + o o 9 18 + o o 10 13 o + o 10 15 o + o 10 19 o + o 11 12 o o - 11 14 o o o 11 15 o o o 11 16 o o o 11 17 o o o 11 18 o o o 11 19 o o o 12 14 o o + 12 16 o o + 13 14 o o o 13 15 o o o 13 16 o o o 13 17 o o o 13 18 o o o 13 19 o o o 14 17 o o - 14 19 o + o 14 18 o o o 14 16 o o o 15 17 o o o 15 18 o - o 15 19 o o o 15 16 o o + 16 19 o o o 16 18 + o o 17 19 - o o 17 18 o o o 