data_LaTiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   7.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTiRu2
_chemical_formula_sum   'La1 Ti1 Ru2'
_cell_volume   79.61
_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
  La  La0  1  0.66  0.66  0.69  1.0
  Ti  Ti3  1  0.0  0.0  0.88  1.0
  Ru  Ru1  1  0.0  0.0  0.36  1.0
  Ru  Ru2  1  0.66  0.66  0.94  1.0

data_LaTiRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   7.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaTiRu2
_chemical_formula_sum   'La2 Ti2 Ru4'
_cell_volume   159.22
_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
  La  La0  2  0.16  0.5  0.69  1.0
  Ti  Ti1  2  0.0  0.0  0.88  1.0
  Ru  Ru2  2  0.0  0.0  0.36  1.0
  Ru  Ru3  2  0.16  0.5  0.94  1.0

La Ti Ru Ru
La Ti Ru Ru 0 1 + + o 0 3 o o o 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 1 3 - - o 1 2 o o + 1 2 o o o 2 3 - - - 2 3 - o - 2 3 o - - 2 2 + o o 2 2 o + o 