data_SiMoPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   2.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiMoPd2
_chemical_formula_sum   'Si1 Mo1 Pd2'
_cell_volume   59.77
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.66  0.0  0.0  1.0
  Pd  Pd1  1  0.33  0.98  0.39  1.0
  Pd  Pd2  1  0.33  0.02  0.39  1.0

data_SiMoPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   113.44
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiMoPd2
_chemical_formula_sum   'Si1 Mo1 Pd2'
_cell_volume   59.77
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.66  0.0  1.0
  Pd  Pd2  1  0.39  0.33  0.02  1.0
  Pd  Pd3  1  0.39  0.33  0.98  1.0

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