data_Ni2AsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2AsPd
_chemical_formula_sum   'Ni2 As1 Pd1'
_cell_volume   53.22
_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
  Ni  Ni1  1  0.97  0.0  0.27  1.0
  Ni  Ni2  1  0.0  0.0  0.87  1.0
  As  As0  1  0.0  0.0  0.35  1.0
  Pd  Pd3  1  0.97  0.0  0.19  1.0

data_Ni2AsPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2AsPd
_chemical_formula_sum   'Ni2 As1 Pd1'
_cell_volume   53.22
_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
  Ni  Ni0  1  0.0  0.0  0.87  1.0
  Ni  Ni1  1  0.97  0.0  0.27  1.0
  As  As2  1  0.0  0.0  0.35  1.0
  Pd  Pd3  1  0.97  0.0  0.19  1.0

Ni Ni As Pd
Ni Ni As Pd 0 3 o o o 0 2 + o o 1 3 - o + 