data_TlFeBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.43
_cell_length_b   3.98
_cell_length_c   15.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeBr3
_chemical_formula_sum   'Tl4 Fe4 Br12'
_cell_volume   577.94
_cell_formula_units_Z   4
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  0.25  0.99  0.65  1.0
  Tl  Tl1  1  0.17  1.0  0.73  1.0
  Tl  Tl2  1  0.54  0.99  0.04  1.0
  Tl  Tl3  1  0.89  1.0  0.35  1.0
  Fe  Fe4  1  0.95  0.99  0.56  1.0
  Fe  Fe5  1  0.48  1.0  0.82  1.0
  Fe  Fe6  1  0.23  0.99  0.52  1.0
  Fe  Fe7  1  0.19  1.0  0.87  1.0
  Br  Br8  1  0.73  0.99  0.73  1.0
  Br  Br9  1  0.7  1.0  0.66  1.0
  Br  Br10  1  0.01  0.99  0.35  1.0
  Br  Br11  1  0.41  1.0  0.03  1.0
  Br  Br12  1  0.86  0.99  0.26  1.0
  Br  Br13  1  0.57  1.0  0.12  1.0
  Br  Br14  1  0.15  0.99  0.82  1.0
  Br  Br15  1  0.28  1.0  0.57  1.0
  Br  Br16  1  0.23  0.99  0.51  1.0
  Br  Br17  1  0.2  1.0  0.87  1.0
  Br  Br18  1  0.51  0.99  0.18  1.0
  Br  Br19  1  0.92  1.0  0.2  1.0

data_TlFeBr3
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   9.43
_cell_length_b   3.98
_cell_length_c   15.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   TlFeBr3
_chemical_formula_sum   'Tl4 Fe4 Br12'
_cell_volume   577.94
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  2  0.04  0.0  0.46  1.0
  Tl  Tl1  2  0.33  0.0  0.85  1.0
  Fe  Fe2  2  0.02  0.0  0.32  1.0
  Fe  Fe3  2  0.27  0.0  0.63  1.0
  Br  Br4  2  0.01  0.0  0.32  1.0
  Br  Br5  2  0.07  0.0  0.38  1.0
  Br  Br6  2  0.2  0.0  0.84  1.0
  Br  Br7  2  0.3  0.0  0.99  1.0
  Br  Br8  2  0.35  0.0  0.93  1.0
  Br  Br9  2  0.49  0.0  0.47  1.0

Tl Tl Tl Tl Fe Fe Fe Fe Br Br Br Br Br Br Br Br Br Br Br Br
Tl Tl Tl Tl Fe Fe Fe Fe Br Br Br Br Br Br Br Br Br Br Br Br 0 1 o o o 0 15 o o o 0 4 - o o 0 5 o o o 1 14 o o o 1 4 - o o 1 5 o o o 2 11 o o o 2 13 o o o 2 5 o o - 3 12 o o o 3 10 + o o 3 4 o o o 4 9 o o o 4 8 o o o 4 16 + o o 4 10 + o o 4 6 + o o 4 15 + o o 5 14 o o o 5 11 o o + 5 17 o o o 5 7 o o o 5 8 o o o 5 9 o o o 6 16 o o o 6 15 o o o 7 17 o o o 7 14 o o o 8 9 o o o 12 19 o o o 13 18 o o o 14 17 o o o 15 16 o o o 