data_KRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.45
_cell_length_b   12.45
_cell_length_c   4.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   166.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KRe2
_chemical_formula_sum   'K2 Re4'
_cell_volume   160.56
_cell_formula_units_Z   2
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  0.47  0.8  0.32  1.0
  K  K1  1  0.47  0.2  0.11  1.0
  Re  Re2  1  0.47  0.15  0.32  1.0
  Re  Re3  1  0.47  0.98  0.32  1.0
  Re  Re4  1  0.47  0.02  0.11  1.0
  Re  Re5  1  0.47  0.85  0.11  1.0

data_KRe2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.93
_cell_length_b   4.43
_cell_length_c   12.45
_cell_angle_alpha   90.0
_cell_angle_beta   96.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KRe2
_chemical_formula_sum   'K2 Re4'
_cell_volume   160.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.2  0.61  0.7  1.0
  Re  Re1  2  0.02  0.61  0.52  1.0
  Re  Re2  2  0.15  0.39  0.65  1.0

K K Re Re Re Re
K K Re Re Re Re 0 5 o o o 1 2 o o o 3 4 o + o 