data_LiCa2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   145.92
_cell_angle_beta   130.87
_cell_angle_gamma   61.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Ru
_chemical_formula_sum   'Li1 Ca2 Ru1'
_cell_volume   93.75
_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  0.77  1.0
  Ca  Ca0  1  0.0  0.0  0.02  1.0
  Ca  Ca1  1  0.78  0.0  0.66  1.0
  Ru  Ru3  1  0.0  0.52  0.44  1.0

data_LiCa2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   5.05
_cell_length_c   6.07
_cell_angle_alpha   114.56
_cell_angle_beta   107.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Ru
_chemical_formula_sum   'Li1 Ca2 Ru1'
_cell_volume   93.75
_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  0.23  0.23  0.23  1.0
  Ca  Ca1  1  0.11  0.34  0.11  1.0
  Ca  Ca2  1  0.98  0.98  0.98  1.0
  Ru  Ru3  1  0.56  0.08  0.08  1.0

Li Ca Ca Ru
Li Ca Ca Ru 0 2 - o o 0 1 o o + 0 3 o - o 1 3 o o o 1 3 o - - 1 2 - o - 2 3 + - o 