data_BaLiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   144.41
_cell_angle_beta   144.41
_cell_angle_gamma   51.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiRu
_chemical_formula_sum   'Ba1 Li1 Ru1'
_cell_volume   67.33
_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  0.45  1.0
  Li  Li1  1  0.0  0.0  0.52  1.0
  Ru  Ru2  1  0.0  0.0  0.12  1.0

data_BaLiRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   115.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaLiRu
_chemical_formula_sum   'Ba2 Li2 Ru2'
_cell_volume   134.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.45  0.0  0.45  1.0
  Li  Li1  2  0.02  0.5  0.52  1.0
  Ru  Ru2  2  0.12  0.0  0.12  1.0

Ba Li Ru