data_Ba2ScRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98
_cell_length_b   8.98
_cell_length_c   4.51
_cell_angle_alpha   102.77
_cell_angle_beta   102.77
_cell_angle_gamma   22.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScRe
_chemical_formula_sum   'Ba2 Sc1 Re1'
_cell_volume   133.85
_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
  Ba  Ba0  1  0.53  0.0  0.54  1.0
  Ba  Ba1  1  0.08  0.0  0.86  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.31  0.0  0.2  1.0

data_Ba2ScRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   4.51
_cell_length_c   8.98
_cell_angle_alpha   102.77
_cell_angle_beta   101.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScRe
_chemical_formula_sum   'Ba2 Sc1 Re1'
_cell_volume   133.85
_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
  Ba  Ba0  1  0.0  0.54  0.53  1.0
  Ba  Ba1  1  0.0  0.86  0.08  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.2  0.31  1.0

Ba Ba Sc Re