data_KTl2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.48
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   101.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTl2P
_chemical_formula_sum   'K1 Tl2 P1'
_cell_volume   138.45
_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  0.6  0.24  0.86  1.0
  Tl  Tl2  1  0.47  0.24  0.46  1.0
  Tl  Tl3  1  0.14  0.0  0.84  1.0
  P  P1  1  0.0  0.0  0.42  1.0

data_KTl2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.48
_cell_length_b   4.66
_cell_length_c   6.78
_cell_angle_alpha   101.73
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTl2P
_chemical_formula_sum   'K1 Tl2 P1'
_cell_volume   138.45
_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  0.76  0.4  0.14  1.0
  Tl  Tl1  1  0.0  0.86  0.16  1.0
  Tl  Tl2  1  0.76  0.53  0.54  1.0
  P  P3  1  0.0  1.0  0.58  1.0

K Tl Tl P
K Tl Tl P 0 2 o o o 0 2 + o o 0 1 o o o 1 3 o o o 1 3 + o o 2 3 o o o 