data_TaPd2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPd2Cl
_chemical_formula_sum   'Ta1 Pd2 Cl1'
_cell_volume   70.83
_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
  Ta  Ta3  1  0.67  0.0  0.55  1.0
  Pd  Pd1  1  0.67  0.0  0.82  1.0
  Pd  Pd2  1  0.0  0.0  0.64  1.0
  Cl  Cl0  1  0.0  0.0  0.61  1.0

data_TaPd2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPd2Cl
_chemical_formula_sum   'Ta1 Pd2 Cl1'
_cell_volume   70.83
_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
  Ta  Ta0  1  0.67  0.0  0.55  1.0
  Pd  Pd1  1  0.0  0.0  0.64  1.0
  Pd  Pd2  1  0.67  0.0  0.82  1.0
  Cl  Cl3  1  0.0  0.0  0.61  1.0

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