data_LaTi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.67
_cell_length_b   9.67
_cell_length_c   9.67
_cell_angle_alpha   18.9
_cell_angle_beta   18.9
_cell_angle_gamma   18.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Mo
_chemical_formula_sum   'La1 Ti2 Mo1'
_cell_volume   82.8
_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  0.0  0.24  1.0
  Ti  Ti2  1  0.0  0.0  0.59  1.0
  Ti  Ti3  1  0.0  0.0  0.88  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0

data_LaTi2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.5
_cell_length_b   3.17
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   100.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaTi2Mo
_chemical_formula_sum   'La2 Ti4 Mo2'
_cell_volume   165.6
_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  0.0  0.0  0.76  1.0
  Ti  Ti1  2  0.0  0.0  0.12  1.0
  Ti  Ti2  2  0.0  0.0  0.41  1.0
  Mo  Mo3  2  0.0  0.0  0.0  1.0

La Ti Ti Mo
LaTi2Mo crystallizes in the monoclinic Cm space group. La(1) is bonded in a single-bond geometry to one Ti(1) and one Mo(1) atom. The La(1)-Ti(1) bond length is 3.46 Å. The La(1)-Mo(1) bond length is 2.28 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to one La(1), one Ti(2), and six equivalent Ti(1) atoms. The Ti(1)-Ti(2) bond length is 2.75 Å. All Ti(1)-Ti(1) bond lengths are 3.17 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Ti(1) and one Mo(1) atom. The Ti(2)-Mo(1) bond length is 1.18 Å. Mo(1) is bonded in a distorted linear geometry to one La(1) and one Ti(2) atom.