data_NbP2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   140.22
_cell_angle_beta   140.22
_cell_angle_gamma   57.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbP2Pd
_chemical_formula_sum   'Nb1 P2 Pd1'
_cell_volume   60.03
_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
  Nb  Nb0  1  0.0  0.0  0.64  1.0
  P  P1  1  0.0  0.8  0.32  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.8  0.0  0.32  1.0

data_NbP2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   5.29
_cell_angle_alpha   109.89
_cell_angle_beta   109.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbP2Pd
_chemical_formula_sum   'Nb1 P2 Pd1'
_cell_volume   60.03
_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
  Nb  Nb0  1  0.36  0.0  0.36  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.48  0.8  0.48  1.0
  Pd  Pd3  1  0.68  0.0  0.48  1.0

Nb P P Pd
Nb P P Pd 0 3 - o o 0 1 o - o 0 2 o o + 1 3 - + o 