data_Sc2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35
_cell_length_b   8.35
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   160.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Re
_chemical_formula_sum   'Sc4 Re2'
_cell_volume   112.49
_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  Sc2  1  0.43  0.57  0.58  1.0
  Sc  Sc3  1  0.43  0.46  0.19  1.0
  Sc  Sc4  1  0.43  0.54  0.58  1.0
  Sc  Sc5  1  0.43  0.43  0.19  1.0
  Re  Re0  1  0.43  0.99  0.58  1.0
  Re  Re1  1  0.43  0.01  0.19  1.0

data_Sc2Re
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.87
_cell_length_b   4.77
_cell_length_c   8.35
_cell_angle_alpha   90.0
_cell_angle_beta   99.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Sc2Re
_chemical_formula_sum   'Sc4 Re2'
_cell_volume   112.49
_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
  Sc  Sc0  2  0.43  0.69  0.93  1.0
  Sc  Sc1  2  0.46  0.69  0.96  1.0
  Re  Re2  2  0.01  0.69  0.51  1.0

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