data_KTlSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   11.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTlSb2
_chemical_formula_sum   'K1 Tl1 Sb2'
_cell_volume   125.15
_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  K0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.58  1.0
  Sb  Sb1  1  0.67  0.67  0.81  1.0
  Sb  Sb2  1  0.67  0.67  0.36  1.0

data_KTlSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   11.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTlSb2
_chemical_formula_sum   'K2 Tl2 Sb4'
_cell_volume   250.31
_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  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.58  1.0
  Sb  Sb2  2  0.17  0.5  0.36  1.0
  Sb  Sb3  2  0.17  0.5  0.81  1.0

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