data_BaLi2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   3.95
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Re
_chemical_formula_sum   'Ba1 Li2 Re1'
_cell_volume   91.6
_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  0.0  0.54  1.0
  Li  Li1  1  0.48  0.98  0.72  1.0
  Li  Li2  1  0.0  0.0  0.17  1.0
  Re  Re3  1  0.48  0.98  0.35  1.0

data_BaLi2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   3.95
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Re
_chemical_formula_sum   'Ba1 Li2 Re1'
_cell_volume   91.6
_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  0.0  0.54  1.0
  Li  Li1  1  0.0  0.0  0.17  1.0
  Li  Li2  1  0.48  0.98  0.72  1.0
  Re  Re3  1  0.48  0.98  0.35  1.0

Ba Li Li Re
Ba Li Li Re 0 3 - - o 0 3 o - o 0 1 - - o 0 1 o - o 2 3 - - o 2 3 o - o 