data_ScRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14
_cell_length_b   8.14
_cell_length_c   8.14
_cell_angle_alpha   151.96
_cell_angle_beta   151.96
_cell_angle_gamma   40.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRe2
_chemical_formula_sum   'Sc2 Re4'
_cell_volume   118.92
_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
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Sc  Sc5  1  0.0  0.97  0.82  1.0
  Re  Re0  1  0.97  0.0  0.58  1.0
  Re  Re1  1  0.97  0.0  0.06  1.0
  Re  Re2  1  0.0  0.0  0.41  1.0
  Re  Re3  1  0.0  0.0  0.89  1.0

data_ScRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   8.14
_cell_angle_alpha   104.02
_cell_angle_beta   104.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRe2
_chemical_formula_sum   'Sc2 Re4'
_cell_volume   118.92
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.15  0.97  0.15  1.0
  Re  Re2  1  0.11  0.0  0.11  1.0
  Re  Re3  1  0.42  0.0  0.39  1.0
  Re  Re4  1  0.59  0.0  0.59  1.0
  Re  Re5  1  0.94  0.0  0.91  1.0

Sc Sc Re Re Re Re
Sc Sc Re Re Re Re 0 3 - o o 1 5 o + o 1 2 - + o 2 4 + o o 