data_K2TlRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   5.13
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TlRe
_chemical_formula_sum   'K2 Tl1 Re1'
_cell_volume   94.6
_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
  K  K1  1  0.54  0.56  0.0  1.0
  Tl  Tl3  1  0.0  0.56  0.99  1.0
  Re  Re2  1  0.54  0.0  0.99  1.0

data_K2TlRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.13
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TlRe
_chemical_formula_sum   'K2 Tl1 Re1'
_cell_volume   94.6
_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
  K  K1  1  0.54  0.56  0.0  1.0
  Tl  Tl2  1  0.0  0.56  0.99  1.0
  Re  Re3  1  0.54  0.0  0.99  1.0

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