data_NiPdCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   148.89
_cell_angle_beta   148.89
_cell_angle_gamma   44.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPdCl
_chemical_formula_sum   'Ni1 Pd1 Cl1'
_cell_volume   45.76
_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  0.0  0.0  0.49  1.0
  Pd  Pd2  1  0.0  0.0  0.01  1.0
  Cl  Cl0  1  0.0  0.0  0.08  1.0

data_NiPdCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   112.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiPdCl
_chemical_formula_sum   'Ni2 Pd2 Cl2'
_cell_volume   91.52
_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
  Ni  Ni0  2  0.49  0.0  0.49  1.0
  Pd  Pd1  2  0.01  0.0  0.01  1.0
  Cl  Cl2  2  0.08  0.0  0.08  1.0

Ni Pd Cl
Ni Pd Cl 0 2 o + + 0 2 + o + 0 2 o o o 0 0 + o + 0 0 o + + 0 1 o o o 0 1 o o + 1 2 o o o 