data_ScTi2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   2.81
_cell_angle_alpha   100.45
_cell_angle_beta   100.45
_cell_angle_gamma   116.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Re
_chemical_formula_sum   'Sc1 Ti2 Re1'
_cell_volume   68.07
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.93  0.28  0.32  1.0
  Ti  Ti3  1  0.93  0.72  0.32  1.0
  Re  Re0  1  0.83  0.0  0.0  1.0

data_ScTi2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   116.43
_cell_angle_beta   100.45
_cell_angle_gamma   100.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Re
_chemical_formula_sum   'Sc1 Ti2 Re1'
_cell_volume   68.07
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.32  0.93  0.72  1.0
  Ti  Ti2  1  0.32  0.93  0.28  1.0
  Re  Re3  1  -0.0  0.83  0.0  1.0

Sc Ti Ti Re