data_MnPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPd3
_chemical_formula_sum   'Mn2 Pd6'
_cell_volume   122.02
_cell_formula_units_Z   2
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  0.79  0.61  0.39  1.0
  Mn  Mn1  1  0.0  0.22  0.13  1.0
  Pd  Pd2  1  0.0  0.62  0.39  1.0
  Pd  Pd3  1  0.79  0.21  0.13  1.0
  Pd  Pd4  1  0.38  0.02  0.39  1.0
  Pd  Pd5  1  0.41  0.81  0.13  1.0
  Pd  Pd6  1  0.62  0.02  0.39  1.0
  Pd  Pd7  1  0.17  0.81  0.13  1.0

data_MnPd3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.52
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MnPd3
_chemical_formula_sum   'Mn2 Pd6'
_cell_volume   122.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.13  0.4  0.19  1.0
  Pd  Pd1  2  0.13  0.22  0.6  1.0
  Pd  Pd2  2  0.13  0.6  0.21  1.0
  Pd  Pd3  2  0.13  0.99  0.6  1.0

Mn Mn Pd Pd Pd Pd Pd Pd