data_KCaTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   132.96
_cell_angle_beta   132.96
_cell_angle_gamma   68.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaTl2
_chemical_formula_sum   'K1 Ca1 Tl2'
_cell_volume   135.83
_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  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.54  0.63  1.0
  Tl  Tl2  1  0.54  0.0  0.63  1.0
  Tl  Tl3  1  0.0  0.0  0.26  1.0

data_KCaTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   6.37
_cell_angle_alpha   113.52
_cell_angle_beta   113.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaTl2
_chemical_formula_sum   'K1 Ca1 Tl2'
_cell_volume   135.83
_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
  Ca  Ca1  1  0.91  0.54  0.91  1.0
  Tl  Tl2  1  0.37  0.0  0.91  1.0
  Tl  Tl3  1  0.74  0.0  0.74  1.0

K Ca Tl Tl
K Ca Tl Tl 0 3 o o o 0 1 o - - 0 2 - o - 1 3 o o o 2 3 o o o 