data_Sr2SiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   144.27
_cell_angle_beta   132.53
_cell_angle_gamma   60.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2SiPd
_chemical_formula_sum   'Sr2 Si1 Pd1'
_cell_volume   109.12
_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
  Sr  Sr2  1  0.95  0.0  0.21  1.0
  Sr  Sr3  1  0.0  0.0  0.39  1.0
  Si  Si1  1  0.0  0.0  0.11  1.0
  Pd  Pd0  1  0.95  0.0  0.72  1.0

data_Sr2SiPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   5.11
_cell_length_c   6.35
_cell_angle_alpha   113.73
_cell_angle_beta   107.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2SiPd
_chemical_formula_sum   'Sr2 Si1 Pd1'
_cell_volume   109.12
_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
  Sr  Sr0  1  0.61  0.61  0.61  1.0
  Sr  Sr1  1  0.74  0.79  0.74  1.0
  Si  Si2  1  0.89  0.89  0.89  1.0
  Pd  Pd3  1  0.22  0.28  0.22  1.0

Sr Sr Si Pd
Sr Sr Si Pd 0 2 + o o 0 1 + o o 1 3 - o o 2 3 - o - 