data_TiBe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Mo
_chemical_formula_sum   'Ti1 Be2 Mo1'
_cell_volume   49.47
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.56  0.56  0.4  1.0
  Be  Be1  1  0.56  0.56  0.69  1.0
  Mo  Mo2  1  0.0  0.0  0.54  1.0

data_TiBe2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBe2Mo
_chemical_formula_sum   'Ti2 Be4 Mo2'
_cell_volume   98.94
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Be  Be1  2  0.06  0.5  0.4  1.0
  Be  Be2  2  0.06  0.5  0.69  1.0
  Mo  Mo3  2  0.0  0.0  0.54  1.0

Ti Be Be Mo
Ti Be Be Mo 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 1 - - o 0 1 - o o 0 1 o - o 0 0 + o o 0 0 o + o 0 3 o o - 0 3 o o o 1 2 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 
Be2TiMo crystallizes in the monoclinic Cm space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 5-coordinate geometry to one Be(2) and four equivalent Mo(1) atoms. The Be(1)-Be(2) bond length is 1.48 Å. There are a spread of Be(1)-Mo(1) bond distances ranging from 2.08-2.57 Å. In the second Be site, Be(2) is bonded in a 9-coordinate geometry to one Be(1), four equivalent Ti(1), and four equivalent Mo(1) atoms. There are a spread of Be(2)-Ti(1) bond distances ranging from 2.50-2.92 Å. There are a spread of Be(2)-Mo(1) bond distances ranging from 2.08-2.57 Å. Ti(1) is bonded in a 1-coordinate geometry to four equivalent Be(2) and two equivalent Mo(1) atoms. There is one shorter (2.32 Å) and one longer (2.77 Å) Ti(1)-Mo(1) bond length. Mo(1) is bonded in a 10-coordinate geometry to four equivalent Be(1), four equivalent Be(2), and two equivalent Ti(1) atoms.