data_LaTi4Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi4Mn
_chemical_formula_sum   'La1 Ti4 Mn1'
_cell_volume   107.95
_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  0.67  0.67  0.67  1.0
  Ti  Ti2  1  0.73  0.73  0.83  1.0
  Ti  Ti3  1  0.73  0.83  0.73  1.0
  Ti  Ti4  1  0.83  0.73  0.73  1.0
  Ti  Ti5  1  0.83  0.83  0.83  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0

data_LaTi4Mn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   13.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaTi4Mn
_chemical_formula_sum   'La3 Ti12 Mn3'
_cell_volume   323.86
_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  0.33  1.0
  Ti  Ti1  9  0.03  0.06  0.24  1.0
  Ti  Ti2  3  0.0  0.0  0.17  1.0
  Mn  Mn3  3  0.0  0.0  0.0  1.0

La Ti Ti Ti Ti Mn
La Ti Ti Ti Ti Mn 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 4 5 + + + 
LaTi4Mn crystallizes in the trigonal R3m space group. La(1) is bonded in a 3-coordinate geometry to three equivalent Ti(1) and three equivalent Mn(1) atoms. All La(1)-Ti(1) bond lengths are 1.27 Å. All La(1)-Mn(1) bond lengths are 3.09 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one La(1), one Ti(2), and two equivalent Ti(1) atoms. The Ti(1)-Ti(2) bond length is 0.86 Å. Both Ti(1)-Ti(1) bond lengths are 0.50 Å. In the second Ti site, Ti(2) is bonded in a 4-coordinate geometry to three equivalent Ti(1) and one Mn(1) atom. The Ti(2)-Mn(1) bond length is 2.28 Å. Mn(1) is bonded to three equivalent La(1) and one Ti(2) atom to form distorted corner-sharing MnLa3Ti trigonal pyramids.