data_Mg2SiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.83
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SiPd
_chemical_formula_sum   'Mg2 Si1 Pd1'
_cell_volume   68.09
_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  0.54  0.91  0.64  1.0
  Mg  Mg1  1  0.0  0.0  0.57  1.0
  Si  Si3  1  0.0  0.0  0.25  1.0
  Pd  Pd2  1  0.54  0.91  0.94  1.0

data_Mg2SiPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.83
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SiPd
_chemical_formula_sum   'Mg2 Si1 Pd1'
_cell_volume   68.09
_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  0.57  1.0
  Mg  Mg1  1  0.54  0.91  0.64  1.0
  Si  Si2  1  0.0  0.0  0.25  1.0
  Pd  Pd3  1  0.54  0.91  0.94  1.0

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