data_CoBPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.66
_cell_length_b   2.66
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoBPd2
_chemical_formula_sum   'Co1 B1 Pd2'
_cell_volume   46.98
_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
  Co  Co1  1  0.33  0.33  0.54  1.0
  B  B0  1  0.0  0.0  0.58  1.0
  Pd  Pd2  1  0.0  0.0  0.48  1.0
  Pd  Pd3  1  0.33  0.33  0.03  1.0

data_CoBPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CoBPd2
_chemical_formula_sum   'Co2 B2 Pd4'
_cell_volume   93.96
_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
  Co  Co0  2  0.33  0.0  0.54  1.0
  B  B1  2  0.0  0.0  0.58  1.0
  Pd  Pd2  2  0.0  0.0  0.48  1.0
  Pd  Pd3  2  0.33  0.0  0.03  1.0

Co B Pd Pd
Co B Pd Pd 0 2 o o o 0 1 o o o 1 2 o o o 3 3 + o o 3 3 o + o 