data_KTl2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   8.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTl2B
_chemical_formula_sum   'K1 Tl2 B1'
_cell_volume   111.5
_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
  K  K1  1  0.83  0.83  0.16  1.0
  Tl  Tl2  1  0.0  0.0  0.47  1.0
  Tl  Tl3  1  0.83  0.83  0.87  1.0
  B  B0  1  0.0  0.0  0.99  1.0

data_KTl2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   8.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTl2B
_chemical_formula_sum   'K2 Tl4 B2'
_cell_volume   223.0
_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
  K  K0  2  0.33  0.5  0.16  1.0
  Tl  Tl1  2  0.0  0.0  0.47  1.0
  Tl  Tl2  2  0.33  0.5  0.87  1.0
  B  B3  2  0.0  0.0  0.99  1.0

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