data_CaPd2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPd2Cl
_chemical_formula_sum   'Ca1 Pd2 Cl1'
_cell_volume   90.93
_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
  Ca  Ca0  1  0.78  0.78  0.55  1.0
  Pd  Pd2  1  0.78  0.78  0.77  1.0
  Pd  Pd3  1  0.0  0.0  0.53  1.0
  Cl  Cl1  1  0.0  0.0  0.87  1.0

data_CaPd2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaPd2Cl
_chemical_formula_sum   'Ca2 Pd4 Cl2'
_cell_volume   181.85
_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
  Ca  Ca0  2  0.28  0.5  0.55  1.0
  Pd  Pd1  2  0.0  0.0  0.53  1.0
  Pd  Pd2  2  0.28  0.5  0.77  1.0
  Cl  Cl3  2  0.0  0.0  0.87  1.0

Ca Pd Pd Cl
Ca Pd Pd Cl 0 2 + + o 1 3 + + o 