data_LiBiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   140.35
_cell_angle_beta   140.35
_cell_angle_gamma   57.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBiRu
_chemical_formula_sum   'Li1 Bi1 Ru1'
_cell_volume   51.15
_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
  Li  Li1  1  0.0  0.0  0.95  1.0
  Bi  Bi0  1  0.0  0.0  0.78  1.0
  Ru  Ru2  1  0.0  0.0  0.9  1.0

data_LiBiRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   118.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiBiRu
_chemical_formula_sum   'Li2 Bi2 Ru2'
_cell_volume   102.29
_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
  Li  Li0  2  0.0  0.0  0.05  1.0
  Bi  Bi1  2  0.0  0.0  0.22  1.0
  Ru  Ru2  2  0.0  0.0  0.1  1.0

Li Bi Ru
Li Bi Ru 0 2 o o o 1 2 o o o 