data_Sc2TiRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   2.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiRe
_chemical_formula_sum   'Sc2 Ti1 Re1'
_cell_volume   73.71
_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  0.41  0.66  0.4  1.0
  Sc  Sc2  1  0.41  0.34  0.4  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.81  0.0  0.0  1.0

data_Sc2TiRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   117.93
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiRe
_chemical_formula_sum   'Sc2 Ti1 Re1'
_cell_volume   73.71
_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  0.4  0.41  0.34  1.0
  Sc  Sc1  1  0.4  0.41  0.66  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.81  0.0  1.0

Sc Sc Ti Re