data_LiY2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.8
_cell_length_b   8.8
_cell_length_c   8.8
_cell_angle_alpha   25.47
_cell_angle_beta   25.47
_cell_angle_gamma   25.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY2Ru
_chemical_formula_sum   'Li1 Y2 Ru1'
_cell_volume   111.11
_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  Li0  1  0.0  0.0  0.0  1.0
  Y  Y2  1  0.0  0.0  0.71  1.0
  Y  Y3  1  0.0  0.0  0.83  1.0
  Ru  Ru1  1  0.0  0.0  0.77  1.0

data_LiY2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.72
_cell_length_b   3.88
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   104.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiY2Ru
_chemical_formula_sum   'Li2 Y4 Ru2'
_cell_volume   222.22
_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  0.0  1.0
  Y  Y1  2  0.0  0.0  0.17  1.0
  Y  Y2  2  0.0  0.0  0.29  1.0
  Ru  Ru3  2  0.0  0.0  0.23  1.0

Li Y Y Ru
Li Y Y Ru 0 2 o o - 1 3 o o o 2 3 o o o 