data_CrPd2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.31
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   95.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPd2Cl
_chemical_formula_sum   'Cr1 Pd2 Cl1'
_cell_volume   70.4
_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
  Cr  Cr1  1  0.95  0.65  0.2  1.0
  Pd  Pd2  1  0.34  0.0  0.49  1.0
  Pd  Pd3  1  0.61  0.65  0.34  1.0
  Cl  Cl0  1  0.25  0.0  0.47  1.0

data_CrPd2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.31
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   95.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPd2Cl
_chemical_formula_sum   'Cr1 Pd2 Cl1'
_cell_volume   70.4
_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
  Cr  Cr0  1  0.95  0.65  0.2  1.0
  Pd  Pd1  1  0.34  0.0  0.49  1.0
  Pd  Pd2  1  0.61  0.65  0.34  1.0
  Cl  Cl3  1  0.25  0.0  0.47  1.0

Cr Pd Pd Cl
Cr Pd Pd Cl 0 2 o o o 1 3 o o o 1 2 o - o 2 3 o + o 