data_Mn5Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   4.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Pd
_chemical_formula_sum   'Mn5 Pd1'
_cell_volume   68.66
_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  0.88  0.0  0.01  1.0
  Mn  Mn1  1  0.78  0.35  0.01  1.0
  Mn  Mn2  1  0.56  0.49  0.01  1.0
  Mn  Mn3  1  0.22  0.28  0.0  1.0
  Mn  Mn4  1  0.0  0.56  0.0  1.0
  Pd  Pd5  1  0.0  0.0  0.0  1.0

data_Mn5Pd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.44
_cell_length_b   4.02
_cell_length_c   4.44
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mn5Pd
_chemical_formula_sum   'Mn5 Pd1'
_cell_volume   68.66
_cell_formula_units_Z   1
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  1  -0.0  0.0  0.56  1.0
  Mn  Mn1  1  0.22  0.0  0.28  1.0
  Mn  Mn2  1  0.56  0.0  0.49  1.0
  Mn  Mn3  1  0.78  0.0  0.35  1.0
  Mn  Mn4  1  0.88  0.0  0.0  1.0
  Pd  Pd5  1  0.0  0.0  0.0  1.0

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