data_KScRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.39
_cell_angle_alpha   98.95
_cell_angle_beta   98.95
_cell_angle_gamma   32.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScRe2
_chemical_formula_sum   'K1 Sc1 Re2'
_cell_volume   85.31
_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  0.95  0.0  0.99  1.0
  Sc  Sc3  1  0.77  0.0  0.66  1.0
  Re  Re1  1  0.01  0.0  0.0  1.0
  Re  Re2  1  0.6  0.0  0.33  1.0

data_KScRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.39
_cell_length_c   5.44
_cell_angle_alpha   98.95
_cell_angle_beta   106.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScRe2
_chemical_formula_sum   'K1 Sc1 Re2'
_cell_volume   85.31
_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  0.99  0.95  1.0
  Sc  Sc1  1  0.0  0.66  0.77  1.0
  Re  Re2  1  0.0  0.0  0.01  1.0
  Re  Re3  1  0.0  0.33  0.6  1.0

K Sc Re Re
K Sc Re Re 0 2 + o + 0 1 o o o 1 3 o o o 1 2 + o + 