data_CaTi4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi4Mo
_chemical_formula_sum   'Ca1 Ti4 Mo1'
_cell_volume   117.03
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.93  0.93  0.83  1.0
  Ti  Ti3  1  0.93  0.83  0.93  1.0
  Ti  Ti4  1  0.83  0.93  0.93  1.0
  Ti  Ti5  1  0.83  0.83  0.83  1.0
  Mo  Mo1  1  0.94  0.94  0.94  1.0

data_CaTi4Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   13.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTi4Mo
_chemical_formula_sum   'Ca3 Ti12 Mo3'
_cell_volume   351.08
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Ti  Ti1  9  0.07  0.03  0.1  1.0
  Ti  Ti2  3  0.0  0.0  0.17  1.0
  Mo  Mo3  3  0.0  0.0  0.06  1.0

Ca Ti Ti Ti Ti Mo
CaTi4Mo crystallizes in the trigonal R3m space group. Ca(1) is bonded in a single-bond geometry to three equivalent Ti(2) and one Mo(1) atom. All Ca(1)-Ti(2) bond lengths are 3.86 Å. The Ca(1)-Mo(1) bond length is 0.79 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Ti(2) and one Mo(1) atom. The Ti(1)-Ti(2) bond length is 0.98 Å. The Ti(1)-Mo(1) bond length is 0.65 Å. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Ti(1) atoms. Mo(1) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Ti(1) atoms.