data_LaNiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   4.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNiRu
_chemical_formula_sum   'La1 Ni1 Ru1'
_cell_volume   61.74
_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  0.57  0.57  0.57  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.14  0.14  0.14  1.0

data_LaNiRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   10.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaNiRu
_chemical_formula_sum   'La3 Ni3 Ru3'
_cell_volume   185.22
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.43  1.0
  Ni  Ni1  3  0.0  0.0  0.0  1.0
  Ru  Ru2  3  0.0  0.0  0.86  1.0

La Ni Ru
La Ni Ru 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o o o 
LaRuNi crystallizes in the trigonal R3m space group. La(1) is bonded in a 6-coordinate geometry to three equivalent Ru(1) and three equivalent Ni(1) atoms. All La(1)-Ru(1) bond lengths are 2.77 Å. All La(1)-Ni(1) bond lengths are 2.77 Å. Ru(1) is bonded to three equivalent La(1) and one Ni(1) atom to form distorted RuLa3Ni tetrahedra that share corners with three equivalent Ni(1)La3Ru tetrahedra, corners with six equivalent Ru(1)La3Ni tetrahedra, and edges with three equivalent Ni(1)La3Ru tetrahedra. The Ru(1)-Ni(1) bond length is 1.49 Å. Ni(1) is bonded to three equivalent La(1) and one Ru(1) atom to form distorted NiLa3Ru tetrahedra that share corners with three equivalent Ru(1)La3Ni tetrahedra, corners with six equivalent Ni(1)La3Ru tetrahedra, and edges with three equivalent Ru(1)La3Ni tetrahedra.