data_LiCd2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   121.02
_cell_angle_beta   121.02
_cell_angle_gamma   88.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCd2Ru
_chemical_formula_sum   'Li1 Cd2 Ru1'
_cell_volume   68.38
_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  Li2  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.0  0.27  0.66  1.0
  Cd  Cd1  1  0.27  0.0  0.66  1.0
  Ru  Ru3  1  0.0  0.0  0.31  1.0

data_LiCd2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   134.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCd2Ru
_chemical_formula_sum   'Li2 Cd4 Ru2'
_cell_volume   136.75
_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
  Cd  Cd1  4  0.36  0.36  0.38  1.0
  Ru  Ru2  2  0.0  0.0  0.31  1.0

Li Cd Cd Ru
Li Cd Cd Ru 0 3 o o o 1 3 o o o 2 3 o o o 