data_MgPd7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPd7
_chemical_formula_sum   'Mg1 Pd7'
_cell_volume   123.78
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.98  0.98  0.0  1.0
  Pd  Pd2  1  0.98  0.0  0.98  1.0
  Pd  Pd3  1  0.96  0.98  0.98  1.0
  Pd  Pd4  1  0.0  0.98  0.98  1.0
  Pd  Pd5  1  0.98  0.96  0.98  1.0
  Pd  Pd6  1  0.98  0.98  0.96  1.0
  Pd  Pd7  1  0.96  0.96  0.96  1.0

data_MgPd7
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   13.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgPd7
_chemical_formula_sum   'Mg3 Pd21'
_cell_volume   371.33
_cell_formula_units_Z   3
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+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Pd  Pd1  9  0.01  0.01  0.01  1.0
  Pd  Pd2  9  0.01  0.01  0.03  1.0
  Pd  Pd3  3  0.0  0.0  0.04  1.0

Mg Pd Pd Pd Pd Pd Pd Pd
Mg Pd Pd Pd Pd Pd Pd Pd 0 4 o - - 0 1 - - o 0 2 - o - 1 4 + o - 1 2 o + - 2 4 + - o 3 5 o o o 3 6 o o o 3 7 o o o 5 6 o o o 5 7 o o o 6 7 o o o 