data_KTlSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   130.3
_cell_angle_beta   130.3
_cell_angle_gamma   72.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTlSb2
_chemical_formula_sum   'K1 Tl1 Sb2'
_cell_volume   125.45
_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  0.54  0.43  1.0
  Sb  Sb1  1  0.54  0.0  0.43  1.0
  Sb  Sb2  1  0.0  0.0  0.86  1.0

data_KTlSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   6.04
_cell_angle_alpha   114.85
_cell_angle_beta   114.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTlSb2
_chemical_formula_sum   'K1 Tl1 Sb2'
_cell_volume   125.45
_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  Tl1  1  0.11  0.54  0.11  1.0
  Sb  Sb2  1  0.14  0.0  0.14  1.0
  Sb  Sb3  1  0.57  0.0  0.11  1.0

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