data_Re2BPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   131.49
_cell_angle_beta   131.49
_cell_angle_gamma   71.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2BPd
_chemical_formula_sum   'Re2 B1 Pd1'
_cell_volume   53.47
_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
  Re  Re2  1  0.0  0.89  0.87  1.0
  Re  Re3  1  0.89  0.0  0.87  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.74  1.0

data_Re2BPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   4.6
_cell_angle_alpha   90.0
_cell_angle_beta   125.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Re2BPd
_chemical_formula_sum   'Re4 B2 Pd2'
_cell_volume   106.94
_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
  Re  Re0  4  0.06  0.06  0.98  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Pd  Pd2  2  0.0  0.0  0.74  1.0

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