data_AlPd5I2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   27.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlPd5I2
_chemical_formula_sum   'Al1 Pd5 I2'
_cell_volume   450.19
_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
  Al  Al0  1  0.5  0.5  0.13  1.0
  Pd  Pd3  1  0.0  0.5  0.2  1.0
  Pd  Pd4  1  0.5  0.0  0.2  1.0
  Pd  Pd5  1  0.5  0.0  0.07  1.0
  Pd  Pd6  1  0.0  0.5  0.07  1.0
  Pd  Pd7  1  0.0  0.0  0.13  1.0
  I  I1  1  0.0  0.0  0.27  1.0
  I  I2  1  0.0  0.0  1.0  1.0

Al Pd Pd Pd Pd Pd I I 0 5 o o o 0 5 o + o 0 5 + o o 0 5 + + o 0 4 o o o 0 4 + o o 0 1 o o o 0 1 + o o 0 3 o o o 0 3 o + o 0 2 o o o 0 2 o + o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 5 o o o 1 5 o + o 1 6 o o o 1 6 o + o 2 5 o o o 2 5 + o o 2 6 o o o 2 6 + o o 3 4 o - o 3 4 o o o 3 4 + - o 3 4 + o o 3 7 o o - 3 7 + o - 3 5 o o o 3 5 + o o 4 7 o o - 4 7 o + - 4 5 o o o 4 5 o + o 
data_AlPd5I2
_symmetry_space_group_name_H-M   P4/mmm
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   27.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   123
_chemical_formula_structural   AlPd5I2
_chemical_formula_sum   'Al1 Pd5 I2'
_cell_volume   450.19
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, 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
  Al  Al0  1  0.5  0.5  0.0  1.0
  Pd  Pd1  4  0.0  0.5  0.06  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  I  I3  2  0.0  0.0  0.14  1.0

Al Pd Pd Pd Pd Pd I I