data_Li2CoRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   138.63
_cell_angle_beta   138.63
_cell_angle_gamma   59.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CoRu
_chemical_formula_sum   'Li2 Co1 Ru1'
_cell_volume   51.16
_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  0.73  0.0  0.13  1.0
  Li  Li2  1  0.0  0.73  0.13  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.25  1.0

data_Li2CoRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   119.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2CoRu
_chemical_formula_sum   'Li4 Co2 Ru2'
_cell_volume   102.31
_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  4  0.37  0.37  0.61  1.0
  Co  Co1  2  0.0  0.0  0.0  1.0
  Ru  Ru2  2  0.0  0.0  0.75  1.0

Li Li Co Ru
Li Li Co Ru 0 3 + o o 1 3 o + o 2 3 o o o 