data_Tl2BCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2BCl
_chemical_formula_sum   'Tl2 B1 Cl1'
_cell_volume   106.02
_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  Tl2  1  0.0  0.0  0.51  1.0
  Tl  Tl3  1  0.87  0.87  0.82  1.0
  B  B0  1  0.0  0.0  0.57  1.0
  Cl  Cl1  1  0.87  0.87  0.06  1.0

data_Tl2BCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2BCl
_chemical_formula_sum   'Tl4 B2 Cl2'
_cell_volume   212.05
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  '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  2  0.0  0.0  0.51  1.0
  Tl  Tl1  2  0.37  0.5  0.82  1.0
  B  B2  2  0.0  0.0  0.57  1.0
  Cl  Cl3  2  0.37  0.5  0.06  1.0

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