data_MnRePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   3.83
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRePd2
_chemical_formula_sum   'Mn1 Re1 Pd2'
_cell_volume   58.13
_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
  Mn  Mn0  1  0.0  0.0  0.12  1.0
  Re  Re3  1  0.37  0.91  0.83  1.0
  Pd  Pd1  1  0.37  0.91  0.51  1.0
  Pd  Pd2  1  0.0  0.0  0.43  1.0

data_MnRePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   3.83
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRePd2
_chemical_formula_sum   'Mn1 Re1 Pd2'
_cell_volume   58.13
_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
  Mn  Mn0  1  0.0  0.0  0.12  1.0
  Re  Re1  1  0.37  0.91  0.83  1.0
  Pd  Pd2  1  0.0  0.0  0.43  1.0
  Pd  Pd3  1  0.37  0.91  0.51  1.0

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