data_MgBPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   4.37
_cell_angle_alpha   126.17
_cell_angle_beta   126.17
_cell_angle_gamma   79.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBPd2
_chemical_formula_sum   'Mg1 B1 Pd2'
_cell_volume   52.62
_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
  Mg  Mg1  1  0.0  0.0  0.36  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.98  0.68  1.0
  Pd  Pd3  1  0.98  0.0  0.68  1.0

data_MgBPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   129.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgBPd2
_chemical_formula_sum   'Mg2 B2 Pd4'
_cell_volume   105.24
_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
  Mg  Mg0  2  0.0  0.0  0.36  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Pd  Pd2  4  0.01  0.01  0.7  1.0

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