data_TlCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   146.29
_cell_angle_beta   138.16
_cell_angle_gamma   54.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCl
_chemical_formula_sum   'Tl2 Cl2'
_cell_volume   124.85
_cell_formula_units_Z   2
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  Tl2  1  0.0  0.25  0.8  1.0
  Tl  Tl3  1  0.02  0.25  0.39  1.0
  Cl  Cl0  1  0.02  0.75  0.85  1.0
  Cl  Cl1  1  0.0  0.74  0.34  1.0

data_TlCl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.05
_cell_length_b   4.98
_cell_length_c   6.98
_cell_angle_alpha   110.92
_cell_angle_beta   106.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlCl
_chemical_formula_sum   'Tl2 Cl2'
_cell_volume   124.85
_cell_formula_units_Z   2
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  0.22  0.71  0.72  1.0
  Cl  Cl1  2  0.24  0.24  0.23  1.0

Tl Tl Cl Cl
Tl Tl Cl Cl 0 3 o o + 0 3 o - o 1 2 o o o 1 2 o - - 