data_SrMo2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.19
_cell_angle_alpha   103.08
_cell_angle_beta   103.08
_cell_angle_gamma   33.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMo2Pd
_chemical_formula_sum   'Sr1 Mo2 Pd1'
_cell_volume   88.52
_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  Sr3  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.06  0.0  0.82  1.0
  Mo  Mo1  1  0.58  0.0  0.22  1.0
  Pd  Pd2  1  0.82  0.0  0.52  1.0

data_SrMo2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.19
_cell_length_c   5.67
_cell_angle_alpha   103.08
_cell_angle_beta   106.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMo2Pd
_chemical_formula_sum   'Sr1 Mo2 Pd1'
_cell_volume   88.52
_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  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.22  0.58  1.0
  Mo  Mo2  1  0.0  0.82  0.06  1.0
  Pd  Pd3  1  0.0  0.52  0.82  1.0

Sr Mo Mo Pd
Sr Mo Mo Pd 0 1 o o - 1 3 - o o 2 3 o o o 