data_BaLiRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   3.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiRe
_chemical_formula_sum   'Ba1 Li1 Re1'
_cell_volume   78.27
_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  1.0  0.1  0.14  1.0
  Li  Li1  1  0.0  0.0  0.04  1.0
  Re  Re2  1  0.68  0.55  0.1  1.0

data_BaLiRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiRe
_chemical_formula_sum   'Ba1 Li1 Re1'
_cell_volume   78.27
_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  0.14  1.0  0.1  1.0
  Li  Li1  1  0.04  0.0  0.0  1.0
  Re  Re2  1  0.1  0.68  0.55  1.0

Ba Li Re
Ba Li Re 0 1 + o o 0 2 o - o 1 2 - - o 