data_TlAsCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   3.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAsCl2
_chemical_formula_sum   'Tl1 As1 Cl2'
_cell_volume   97.92
_cell_formula_units_Z   1
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  Tl3  1  0.79  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.89  0.92  0.68  1.0
  Cl  Cl2  1  0.89  0.08  0.68  1.0

data_TlAsCl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.37
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TlAsCl2
_chemical_formula_sum   'Tl1 As1 Cl2'
_cell_volume   97.92
_cell_formula_units_Z   1
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  1  -0.0  0.0  0.79  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  2  0.68  0.08  0.89  1.0

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