data_PaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   32.19
_cell_angle_beta   32.19
_cell_angle_gamma   32.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaTl
_chemical_formula_sum   'Pa1 Tl1'
_cell_volume   51.55
_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
  Pa  Pa0  1  0.0  0.0  0.37  1.0
  Tl  Tl1  1  0.0  0.0  0.0  1.0

data_PaTl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.66
_cell_length_b   3.27
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   108.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PaTl
_chemical_formula_sum   'Pa2 Tl2'
_cell_volume   103.11
_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
  Pa  Pa0  2  -0.0  0.0  0.63  1.0
  Tl  Tl1  2  -0.0  0.0  0.0  1.0

Pa Tl
Pa Tl 0 1 o o o 