data_Li2ScRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   9.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScRe
_chemical_formula_sum   'Li2 Sc1 Re1'
_cell_volume   69.66
_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
  Li  Li0  1  0.37  0.37  0.1  1.0
  Li  Li1  1  0.0  0.0  0.49  1.0
  Sc  Sc3  1  0.0  0.0  0.78  1.0
  Re  Re2  1  0.37  0.37  0.58  1.0

data_Li2ScRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   9.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2ScRe
_chemical_formula_sum   'Li4 Sc2 Re2'
_cell_volume   139.32
_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
  Li  Li0  2  0.0  0.0  0.49  1.0
  Li  Li1  2  0.37  0.0  0.1  1.0
  Sc  Sc2  2  0.0  0.0  0.78  1.0
  Re  Re3  2  0.37  0.0  0.58  1.0

Li Li Sc Re
Li Li Sc Re 0 0 + o o 0 0 o + o 1 3 o o o 1 2 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 2 + o o 2 2 o + o 