data_BaNb2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Pd
_chemical_formula_sum   'Ba1 Nb2 Pd1'
_cell_volume   94.73
_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
  Ba  Ba0  1  0.72  0.72  0.87  1.0
  Nb  Nb1  1  0.0  0.0  0.68  1.0
  Nb  Nb2  1  0.72  0.72  0.01  1.0
  Pd  Pd3  1  0.0  0.0  0.51  1.0

data_BaNb2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaNb2Pd
_chemical_formula_sum   'Ba2 Nb4 Pd2'
_cell_volume   189.46
_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
  Ba  Ba0  2  0.22  0.5  0.87  1.0
  Nb  Nb1  2  0.0  0.0  0.68  1.0
  Nb  Nb2  2  0.22  0.5  0.01  1.0
  Pd  Pd3  2  0.0  0.0  0.51  1.0

Ba Nb Nb Pd
Ba Nb Nb Pd 0 2 o o + 1 3 o o o 