data_Mg2SiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   34.23
_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   69.03
_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  0.12  0.0  0.33  1.0
  Mg  Mg1  1  0.0  0.0  1.0  1.0
  Si  Si3  1  0.0  0.0  0.19  1.0
  Pd  Pd2  1  0.12  0.0  0.87  1.0

data_Mg2SiPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.25
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   107.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SiPd
_chemical_formula_sum   'Mg2 Si1 Pd1'
_cell_volume   69.03
_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
  Mg  Mg1  1  0.67  0.12  0.67  1.0
  Si  Si2  1  0.81  0.0  0.81  1.0
  Pd  Pd3  1  0.13  0.12  0.13  1.0

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