data_KTlRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   10.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTlRe2
_chemical_formula_sum   'K1 Tl1 Re2'
_cell_volume   82.54
_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  0.4  1.0
  Re  Re1  1  0.38  0.38  0.95  1.0
  Re  Re2  1  0.38  0.38  0.85  1.0

data_KTlRe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   10.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTlRe2
_chemical_formula_sum   'K2 Tl2 Re4'
_cell_volume   165.08
_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  0.4  1.0
  Re  Re2  2  0.38  0.0  0.85  1.0
  Re  Re3  2  0.38  0.0  0.95  1.0

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