data_LaTiBiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTiBiRu
_chemical_formula_sum   'La1 Ti1 Bi1 Ru1'
_cell_volume   88.46
_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  La1  1  0.77  0.77  0.77  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.54  0.54  0.54  1.0
  Ru  Ru2  1  0.3  0.3  0.3  1.0

data_LaTiBiRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   12.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaTiBiRu
_chemical_formula_sum   'La3 Ti3 Bi3 Ru3'
_cell_volume   265.37
_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  0.23  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  3  0.0  0.0  0.46  1.0
  Ru  Ru3  3  0.0  0.0  0.7  1.0

La Ti Bi Ru
La Ti Bi Ru 0 1 + o + 0 1 o + + 0 1 + + o 0 1 + + + 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 3 o o + 0 3 o + o 0 3 + o o 1 2 - - o 1 2 - o - 1 2 o - - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
LaTiRuBi crystallizes in the trigonal R3m space group. La(1) is bonded in a 11-coordinate geometry to four equivalent Ti(1), three equivalent Ru(1), and four equivalent Bi(1) atoms. There is one shorter (2.84 Å) and three longer (3.14 Å) La(1)-Ti(1) bond lengths. All La(1)-Ru(1) bond lengths are 3.30 Å. There is one shorter (2.84 Å) and three longer (3.14 Å) La(1)-Bi(1) bond lengths. Ti(1) is bonded in a 7-coordinate geometry to four equivalent La(1), three equivalent Ru(1), and three equivalent Bi(1) atoms. All Ti(1)-Ru(1) bond lengths are 2.91 Å. All Ti(1)-Bi(1) bond lengths are 3.30 Å. Ru(1) is bonded in a 10-coordinate geometry to three equivalent La(1), three equivalent Ti(1), and four equivalent Bi(1) atoms. There is one shorter (2.84 Å) and three longer (3.14 Å) Ru(1)-Bi(1) bond lengths. Bi(1) is bonded in a 11-coordinate geometry to four equivalent La(1), three equivalent Ti(1), and four equivalent Ru(1) atoms.