data_Pa3Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa3Cd
_chemical_formula_sum   'Pa6 Cd2'
_cell_volume   194.7
_cell_formula_units_Z   2
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
  Pa  Pa2  1  0.0  0.87  0.94  1.0
  Pa  Pa3  1  0.65  0.73  0.94  1.0
  Pa  Pa4  1  0.35  0.73  0.94  1.0
  Pa  Pa5  1  0.27  0.8  0.31  1.0
  Pa  Pa6  1  0.62  0.93  0.31  1.0
  Pa  Pa7  1  0.93  0.93  0.31  1.0
  Cd  Cd0  1  0.0  0.78  0.31  1.0
  Cd  Cd1  1  0.27  0.89  0.94  1.0

data_Pa3Cd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.25
_cell_length_b   6.54
_cell_length_c   6.54
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Pa3Cd
_chemical_formula_sum   'Pa6 Cd2'
_cell_volume   194.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Pa  Pa0  2  0.19  0.14  0.47  1.0
  Pa  Pa1  2  0.19  0.48  0.6  1.0
  Pa  Pa2  2  0.19  0.79  0.6  1.0
  Cd  Cd3  2  0.19  0.86  0.44  1.0

Pa Pa Pa Pa Pa Pa Cd Cd
Pa Pa Pa Pa Pa Pa Cd Cd 0 1 - o o 0 5 - o + 0 6 o o + 0 7 o o o 1 2 o o o 2 7 o o o 2 3 o o + 3 6 o o o 3 7 o o - 3 4 o o o 4 5 o o o 5 6 + o o 