data_Li2CoRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   4.88
_cell_angle_alpha   95.63
_cell_angle_beta   95.63
_cell_angle_gamma   33.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CoRu
_chemical_formula_sum   'Li2 Co1 Ru1'
_cell_volume   51.71
_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  0.32  0.0  0.09  1.0
  Li  Li2  1  0.19  0.0  0.12  1.0
  Co  Co0  1  0.75  0.0  0.43  1.0
  Ru  Ru3  1  0.98  0.0  0.64  1.0

data_Li2CoRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.54
_cell_length_b   4.39
_cell_length_c   4.88
_cell_angle_alpha   95.63
_cell_angle_beta   90.0
_cell_angle_gamma   106.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CoRu
_chemical_formula_sum   'Li2 Co1 Ru1'
_cell_volume   51.71
_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  0.68  0.91  1.0
  Li  Li1  1  0.0  0.81  0.88  1.0
  Co  Co2  1  0.0  0.25  0.57  1.0
  Ru  Ru3  1  0.0  0.02  0.36  1.0

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