data_SiMo2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   142.17
_cell_angle_beta   127.16
_cell_angle_gamma   66.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiMo2Pd
_chemical_formula_sum   'Si1 Mo2 Pd1'
_cell_volume   59.49
_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  0.13  1.0
  Mo  Mo0  1  0.61  0.0  0.09  1.0
  Mo  Mo1  1  0.0  0.0  0.28  1.0
  Pd  Pd2  1  0.61  0.0  0.97  1.0

data_SiMo2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.43
_cell_length_c   4.98
_cell_angle_alpha   116.42
_cell_angle_beta   108.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiMo2Pd
_chemical_formula_sum   'Si1 Mo2 Pd1'
_cell_volume   59.49
_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  0.87  0.87  0.87  1.0
  Mo  Mo1  1  0.52  0.91  0.52  1.0
  Mo  Mo2  1  0.72  0.72  0.72  1.0
  Pd  Pd3  1  0.65  0.03  0.65  1.0

Si Mo Mo Pd