data_Nb2SiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   4.14
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   95.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2SiPd
_chemical_formula_sum   'Nb2 Si1 Pd1'
_cell_volume   64.07
_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  0.23  0.07  0.29  1.0
  Nb  Nb1  1  0.18  0.07  0.08  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.76  0.0  0.68  1.0

data_Nb2SiPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.14
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   95.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2SiPd
_chemical_formula_sum   'Nb2 Si1 Pd1'
_cell_volume   64.07
_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  0.18  0.07  0.08  1.0
  Nb  Nb1  1  0.23  0.07  0.29  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.76  0.0  0.68  1.0

Nb Nb Si Pd
Nb Nb Si Pd 0 1 o o o 1 2 o o o 2 3 - o - 