data_La2MnRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2MnRu
_chemical_formula_sum   'La2 Mn1 Ru1'
_cell_volume   87.92
_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  0.76  0.76  0.32  1.0
  La  La1  1  0.76  0.76  0.76  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.54  1.0

data_La2MnRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2MnRu
_chemical_formula_sum   'La4 Mn2 Ru2'
_cell_volume   175.85
_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  0.26  0.5  0.32  1.0
  La  La1  2  0.26  0.5  0.76  1.0
  Mn  Mn2  2  0.0  0.0  0.0  1.0
  Ru  Ru3  2  0.0  0.0  0.54  1.0

La La Mn Ru
La La Mn Ru 0 3 + + o 1 3 + + o 1 2 + + + 