data_Nb2AsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   4.23
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   104.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AsPd
_chemical_formula_sum   'Nb2 As1 Pd1'
_cell_volume   66.6
_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  Nb1  1  0.78  0.12  0.18  1.0
  Nb  Nb2  1  0.71  0.0  0.47  1.0
  As  As0  1  0.29  0.0  0.11  1.0
  Pd  Pd3  1  0.25  0.12  0.64  1.0

data_Nb2AsPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.23
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   104.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AsPd
_chemical_formula_sum   'Nb2 As1 Pd1'
_cell_volume   66.6
_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  0.71  0.0  0.47  1.0
  Nb  Nb1  1  0.78  0.12  0.18  1.0
  As  As2  1  0.29  0.0  0.11  1.0
  Pd  Pd3  1  0.25  0.12  0.64  1.0

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