data_Mg2PPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   124.66
_cell_angle_beta   124.66
_cell_angle_gamma   82.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2PPd
_chemical_formula_sum   'Mg2 P1 Pd1'
_cell_volume   66.7
_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  0.17  0.76  1.0
  Mg  Mg1  1  0.17  0.0  0.76  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.53  1.0

data_Mg2PPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   131.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2PPd
_chemical_formula_sum   'Mg4 P2 Pd2'
_cell_volume   133.4
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.32  0.09  0.41  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  Pd  Pd2  2  0.47  0.0  0.47  1.0

Mg Mg P Pd
Mg Mg P Pd 0 3 o o o 0 1 o o o 0 2 o o + 1 3 o o o 1 2 o o + 