data_Sr2MnPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   122.67
_cell_angle_beta   120.25
_cell_angle_gamma   87.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MnPd
_chemical_formula_sum   'Sr2 Mn1 Pd1'
_cell_volume   110.92
_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  0.61  0.0  0.99  1.0
  Sr  Sr3  1  0.0  0.71  0.94  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.93  1.0

data_Sr2MnPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.22
_cell_length_b   5.42
_cell_length_c   5.44
_cell_angle_alpha   119.87
_cell_angle_beta   118.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MnPd
_chemical_formula_sum   'Sr2 Mn1 Pd1'
_cell_volume   110.92
_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  0.99  0.38  1.0
  Sr  Sr1  1  0.29  0.23  0.23  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.93  0.93  1.0

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