data_MnPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   133.02
_cell_angle_beta   133.02
_cell_angle_gamma   68.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPd3
_chemical_formula_sum   'Mn1 Pd3'
_cell_volume   58.51
_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  0.0  1.0
  Pd  Pd1  1  0.0  0.92  0.99  1.0
  Pd  Pd2  1  0.92  0.0  0.99  1.0
  Pd  Pd3  1  0.0  0.0  0.98  1.0

data_MnPd3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   124.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnPd3
_chemical_formula_sum   'Mn2 Pd6'
_cell_volume   117.01
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Pd  Pd1  4  0.47  0.46  0.93  1.0
  Pd  Pd2  2  0.02  0.0  0.02  1.0

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