data_LaNb2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   147.2
_cell_angle_beta   126.45
_cell_angle_gamma   64.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2Ru
_chemical_formula_sum   'La1 Nb2 Ru1'
_cell_volume   79.33
_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  0.0  0.56  0.3  1.0
  Nb  Nb1  1  0.0  0.0  0.04  1.0
  Nb  Nb2  1  0.61  0.0  0.61  1.0
  Ru  Ru3  1  0.0  0.0  0.69  1.0

data_LaNb2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.13
_cell_length_c   5.69
_cell_angle_alpha   116.78
_cell_angle_beta   106.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2Ru
_chemical_formula_sum   'La1 Nb2 Ru1'
_cell_volume   79.33
_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  0.7  0.27  0.27  1.0
  Nb  Nb1  1  0.96  0.96  0.96  1.0
  Nb  Nb2  1  0.99  0.39  0.99  1.0
  Ru  Ru3  1  0.31  0.31  0.31  1.0

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