data_Tl2BPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2BPb
_chemical_formula_sum   'Tl2 B1 Pb1'
_cell_volume   104.82
_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  0.02  1.0
  Tl  Tl3  1  0.98  0.0  0.2  1.0
  B  B0  1  0.0  0.0  0.45  1.0
  Pb  Pb1  1  0.98  0.0  0.91  1.0

data_Tl2BPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.85
_cell_length_b   3.97
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2BPb
_chemical_formula_sum   'Tl4 B2 Pb2'
_cell_volume   209.65
_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, -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  2  0.0  0.0  0.02  1.0
  Tl  Tl1  2  0.49  0.5  0.2  1.0
  B  B2  2  0.0  0.0  0.45  1.0
  Pb  Pb3  2  0.49  0.5  0.91  1.0

Tl Tl B Pb
Tl Tl B Pb 0 3 - o - 0 1 - o o 1 2 + o o 