data_MnTlI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.24
_cell_length_b   4.32
_cell_length_c   16.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlI3
_chemical_formula_sum   'Mn4 Tl4 I12'
_cell_volume   727.35
_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
  Mn  Mn0  1  0.78  0.08  0.13  1.0
  Mn  Mn1  1  0.46  0.24  0.3  1.0
  Mn  Mn2  1  0.66  0.08  0.51  1.0
  Mn  Mn3  1  0.58  0.24  0.92  1.0
  Tl  Tl4  1  0.66  0.08  0.34  1.0
  Tl  Tl5  1  0.58  0.24  0.1  1.0
  Tl  Tl6  1  0.54  0.08  0.88  1.0
  Tl  Tl7  1  0.7  0.24  0.55  1.0
  I  I8  1  0.03  0.24  0.75  1.0
  I  I9  1  0.21  0.08  0.68  1.0
  I  I10  1  0.91  0.24  0.89  1.0
  I  I11  1  0.33  0.08  0.54  1.0
  I  I12  1  0.37  0.24  0.45  1.0
  I  I13  1  0.87  0.08  0.98  1.0
  I  I14  1  0.25  0.24  0.77  1.0
  I  I15  1  0.99  0.08  0.67  1.0
  I  I16  1  0.47  0.24  0.12  1.0
  I  I17  1  0.77  0.08  0.31  1.0
  I  I18  1  0.35  0.24  0.09  1.0
  I  I19  1  0.89  0.08  0.34  1.0

data_MnTlI3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.32
_cell_length_b   10.24
_cell_length_c   16.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MnTlI3
_chemical_formula_sum   'Mn4 Tl4 I12'
_cell_volume   727.35
_cell_formula_units_Z   4
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
  Mn  Mn0  2  0.42  0.04  0.8  1.0
  Mn  Mn1  2  0.42  0.16  0.42  1.0
  Tl  Tl2  2  0.42  0.04  0.62  1.0
  Tl  Tl3  2  0.42  0.92  0.16  1.0
  I  I4  2  0.42  0.15  0.59  1.0
  I  I5  2  0.42  0.25  0.27  1.0
  I  I6  2  0.42  0.27  0.62  1.0
  I  I7  2  0.42  0.37  0.95  1.0
  I  I8  2  0.42  0.59  0.96  1.0
  I  I9  2  0.42  0.71  0.82  1.0

Mn Mn Mn Mn Tl Tl Tl Tl I I I I I I I I I I I I