data_TlP2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   3.4
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   104.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlP2Br
_chemical_formula_sum   'Tl1 P2 Br1'
_cell_volume   113.19
_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
  Tl  Tl3  1  0.42  0.7  0.75  1.0
  P  P1  1  0.94  0.7  0.81  1.0
  P  P2  1  0.6  0.0  0.82  1.0
  Br  Br0  1  0.51  0.0  0.16  1.0

data_TlP2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.26
_cell_length_c   8.08
_cell_angle_alpha   104.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlP2Br
_chemical_formula_sum   'Tl1 P2 Br1'
_cell_volume   113.19
_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
  Tl  Tl0  1  0.3  0.58  0.25  1.0
  P  P1  1  0.0  0.4  0.18  1.0
  P  P2  1  0.3  0.06  0.19  1.0
  Br  Br3  1  0.0  0.49  0.84  1.0

Tl P P Br
Tl P P Br 0 2 o + o 0 1 o o o 0 1 - o o 0 3 o + + 1 2 o + o 1 3 + + + 2 3 o o + 3 3 o + o 