data_Ba2LiRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   5.88
_cell_angle_alpha   105.64
_cell_angle_beta   105.64
_cell_angle_gamma   32.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiRe
_chemical_formula_sum   'Ba2 Li1 Re1'
_cell_volume   123.3
_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  0.21  0.0  0.17  1.0
  Ba  Ba1  1  0.79  0.0  0.62  1.0
  Li  Li2  1  0.93  0.0  0.95  1.0
  Re  Re3  1  0.41  0.0  0.37  1.0

data_Ba2LiRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.88
_cell_length_c   6.35
_cell_angle_alpha   105.64
_cell_angle_beta   106.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiRe
_chemical_formula_sum   'Ba2 Li1 Re1'
_cell_volume   123.3
_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  0.17  0.21  1.0
  Ba  Ba1  1  0.0  0.62  0.79  1.0
  Li  Li2  1  0.0  0.95  0.93  1.0
  Re  Re3  1  0.0  0.37  0.41  1.0

Ba Ba Li Re