data_MgPdCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   3.82
_cell_angle_alpha   110.33
_cell_angle_beta   110.33
_cell_angle_gamma   99.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPdCl2
_chemical_formula_sum   'Mg1 Pd1 Cl2'
_cell_volume   79.85
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.23  0.0  0.0  1.0
  Cl  Cl0  1  0.58  0.08  0.61  1.0
  Cl  Cl1  1  0.58  0.92  0.61  1.0

data_MgPdCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   99.81
_cell_angle_beta   110.33
_cell_angle_gamma   110.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPdCl2
_chemical_formula_sum   'Mg1 Pd1 Cl2'
_cell_volume   79.85
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  -0.0  0.23  0.0  1.0
  Cl  Cl2  1  0.61  0.58  0.08  1.0
  Cl  Cl3  1  0.61  0.58  0.92  1.0

Mg Pd Cl Cl
Mg Pd Cl Cl 0 1 o o o 2 3 o - o 