data_TlCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCl
_chemical_formula_sum   'Tl2 Cl2'
_cell_volume   128.88
_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  0.18  0.0  0.58  1.0
  Tl  Tl3  1  0.0  0.18  0.22  1.0
  Cl  Cl0  1  0.18  0.0  0.66  1.0
  Cl  Cl1  1  0.0  0.18  0.14  1.0

data_TlCl
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   TlCl
_chemical_formula_sum   'Tl4 Cl4'
_cell_volume   257.77
_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'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  4  0.09  0.5  0.18  1.0
  Cl  Cl1  4  0.09  0.5  0.26  1.0

Tl Tl Cl Cl
Tl Tl Cl Cl 0 2 o o o 1 3 o o o 