data_TlCdBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.64
_cell_length_b   4.22
_cell_length_c   15.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCdBr3
_chemical_formula_sum   'Tl4 Cd4 Br12'
_cell_volume   641.98
_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  0.05  0.05  0.69  1.0
  Tl  Tl1  1  0.59  0.16  0.09  1.0
  Tl  Tl2  1  0.23  0.05  0.98  1.0
  Tl  Tl3  1  0.41  0.16  0.8  1.0
  Cd  Cd4  1  0.44  0.05  0.02  1.0
  Cd  Cd5  1  0.2  0.16  0.76  1.0
  Cd  Cd6  1  0.62  0.05  0.87  1.0
  Cd  Cd7  1  0.02  0.16  0.91  1.0
  Br  Br8  1  0.02  0.05  0.51  1.0
  Br  Br9  1  0.62  0.16  0.28  1.0
  Br  Br10  1  0.2  0.05  0.17  1.0
  Br  Br11  1  0.44  0.16  0.62  1.0
  Br  Br12  1  0.42  0.05  0.1  1.0
  Br  Br13  1  0.22  0.16  0.68  1.0
  Br  Br14  1  0.6  0.05  0.79  1.0
  Br  Br15  1  0.04  0.16  0.99  1.0
  Br  Br16  1  0.87  0.16  0.45  1.0
  Br  Br17  1  0.77  0.05  0.34  1.0
  Br  Br18  1  0.05  0.16  0.23  1.0
  Br  Br19  1  0.59  0.05  0.55  1.0

data_TlCdBr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.22
_cell_length_b   9.64
_cell_length_c   15.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlCdBr3
_chemical_formula_sum   'Tl4 Cd4 Br12'
_cell_volume   641.98
_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
  Tl  Tl0  2  0.45  0.23  0.8  1.0
  Tl  Tl1  2  0.45  0.41  0.09  1.0
  Cd  Cd2  2  0.45  0.62  0.13  1.0
  Cd  Cd3  2  0.45  0.8  0.98  1.0
  Br  Br4  2  0.45  0.2  0.62  1.0
  Br  Br5  2  0.45  0.38  0.28  1.0
  Br  Br6  2  0.45  0.6  0.21  1.0
  Br  Br7  2  0.45  0.77  0.66  1.0
  Br  Br8  2  0.45  0.78  0.9  1.0
  Br  Br9  2  0.45  0.95  0.45  1.0

Tl Tl Tl Tl Cd Cd Cd Cd Br Br Br Br Br Br Br Br Br Br Br Br