data_ScTi2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.21
_cell_length_b   9.21
_cell_length_c   9.21
_cell_angle_alpha   19.09
_cell_angle_beta   19.09
_cell_angle_gamma   19.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Re
_chemical_formula_sum   'Sc1 Ti2 Re1'
_cell_volume   73.0
_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  0.0  0.0  0.45  1.0
  Ti  Ti3  1  0.0  0.0  0.66  1.0
  Re  Re0  1  0.0  0.0  0.56  1.0

data_ScTi2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.29
_cell_length_b   3.05
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   101.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTi2Re
_chemical_formula_sum   'Sc2 Ti4 Re2'
_cell_volume   145.99
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.34  1.0
  Ti  Ti2  2  0.0  0.0  0.55  1.0
  Re  Re3  2  -0.0  0.0  0.44  1.0

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