data_La2TiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TiMo
_chemical_formula_sum   'La2 Ti1 Mo1'
_cell_volume   92.91
_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  0.39  0.39  0.39  1.0
  La  La1  1  0.59  0.59  0.59  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.8  0.8  0.8  1.0

data_La2TiMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La2TiMo
_chemical_formula_sum   'La6 Ti3 Mo3'
_cell_volume   278.74
_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  0.41  1.0
  La  La1  3  0.0  0.0  0.61  1.0
  Ti  Ti2  3  0.0  0.0  0.0  1.0
  Mo  Mo3  3  0.0  0.0  0.2  1.0

La La Ti Mo
La La Ti Mo 0 1 o - o 0 1 - o o 0 1 o o - 0 1 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 o 2 3 - - - 2 3 - - o 2 3 o - - 2 3 - o - 
La2TiMo crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to one La(2), three equivalent Ti(1), and three equivalent Mo(1) atoms. The La(1)-La(2) bond length is 2.52 Å. All La(1)-Ti(1) bond lengths are 3.03 Å. All La(1)-Mo(1) bond lengths are 3.07 Å. In the second La site, La(2) is bonded in a distorted single-bond geometry to one La(1), three equivalent Ti(1), and one Mo(1) atom. All La(2)-Ti(1) bond lengths are 3.07 Å. The La(2)-Mo(1) bond length is 2.52 Å. Ti(1) is bonded in a 10-coordinate geometry to three equivalent La(1), three equivalent La(2), and four equivalent Mo(1) atoms. There is one shorter (2.52 Å) and three longer (3.36 Å) Ti(1)-Mo(1) bond lengths. Mo(1) is bonded in a 2-coordinate geometry to one La(2), three equivalent La(1), and four equivalent Ti(1) atoms.