data_BaScRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   4.1
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   100.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScRe2
_chemical_formula_sum   'Ba1 Sc1 Re2'
_cell_volume   98.95
_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  0.86  0.05  0.16  1.0
  Sc  Sc3  1  0.75  0.0  0.17  1.0
  Re  Re1  1  0.92  0.0  0.78  1.0
  Re  Re2  1  0.95  0.05  0.65  1.0

data_BaScRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.1
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   100.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScRe2
_chemical_formula_sum   'Ba1 Sc1 Re2'
_cell_volume   98.95
_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  0.86  0.05  0.16  1.0
  Sc  Sc1  1  0.75  0.0  0.17  1.0
  Re  Re2  1  0.92  0.0  0.78  1.0
  Re  Re3  1  0.95  0.05  0.65  1.0

Ba Sc Re Re
Ba Sc Re Re 0 1 o o o 2 3 o o o 