data_MnBPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   128.02
_cell_angle_beta   128.02
_cell_angle_gamma   76.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBPd2
_chemical_formula_sum   'Mn1 B1 Pd2'
_cell_volume   51.58
_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  Mn1  1  0.0  0.0  0.46  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.93  0.73  1.0
  Pd  Pd3  1  0.93  0.0  0.73  1.0

data_MnBPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   4.41
_cell_angle_alpha   90.0
_cell_angle_beta   128.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnBPd2
_chemical_formula_sum   'Mn2 B2 Pd4'
_cell_volume   103.16
_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  0.04  0.5  0.54  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Pd  Pd2  4  0.24  0.03  0.2  1.0

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