data_CrBPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   3.67
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   104.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBPd2
_chemical_formula_sum   'Cr1 B1 Pd2'
_cell_volume   50.12
_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
  Cr  Cr1  1  0.36  0.0  0.45  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.82  0.84  0.75  1.0
  Pd  Pd3  1  0.68  0.84  0.15  1.0

data_CrBPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   3.67
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   104.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBPd2
_chemical_formula_sum   'Cr1 B1 Pd2'
_cell_volume   50.12
_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
  Cr  Cr0  1  0.36  0.0  0.45  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.68  0.84  0.15  1.0
  Pd  Pd3  1  0.82  0.84  0.75  1.0

Cr B Pd Pd
Cr B Pd Pd 0 3 - - o 0 3 o - o 0 1 o o o 0 2 o - o 1 2 - - - 1 3 - - o 