data_MnPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   6.4
_cell_angle_alpha   105.8
_cell_angle_beta   105.8
_cell_angle_gamma   30.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPd
_chemical_formula_sum   'Mn3 Pd3'
_cell_volume   83.94
_cell_formula_units_Z   3
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  0.88  0.0  0.23  1.0
  Mn  Mn1  1  0.51  0.0  0.63  1.0
  Mn  Mn2  1  0.98  0.0  0.93  1.0
  Pd  Pd3  1  0.51  0.0  0.64  1.0
  Pd  Pd4  1  0.18  0.0  0.09  1.0
  Pd  Pd5  1  0.44  0.0  0.88  1.0

data_MnPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   5.18
_cell_length_c   6.4
_cell_angle_alpha   105.8
_cell_angle_beta   90.0
_cell_angle_gamma   105.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPd
_chemical_formula_sum   'Mn3 Pd3'
_cell_volume   83.94
_cell_formula_units_Z   3
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  0.02  0.07  1.0
  Mn  Mn1  1  0.0  0.12  0.77  1.0
  Mn  Mn2  1  0.0  0.49  0.37  1.0
  Pd  Pd3  1  0.0  0.49  0.36  1.0
  Pd  Pd4  1  0.0  0.56  0.12  1.0
  Pd  Pd5  1  0.0  0.82  0.91  1.0

Mn Mn Mn Pd Pd Pd
Mn Mn Mn Pd Pd Pd 0 4 + o o 0 2 o o - 1 3 o o o 1 5 o o o 2 4 + o + 3 5 o o o 