data_TiBeW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeW2
_chemical_formula_sum   'Ti1 Be1 W2'
_cell_volume   57.76
_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  Ti1  1  0.0  0.0  0.88  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.58  0.58  0.54  1.0
  W  W3  1  0.58  0.58  0.23  1.0

data_TiBeW2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBeW2
_chemical_formula_sum   'Ti2 Be2 W4'
_cell_volume   115.51
_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  0.88  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  W  W2  2  0.08  0.5  0.23  1.0
  W  W3  2  0.08  0.5  0.54  1.0

Ti Be W W
Ti Be W W 0 1 o o + 2 3 o o o 
BeTiW2 crystallizes in the monoclinic Cm space group. Be(1) is bonded in a 1-coordinate geometry to one Ti(1) and four equivalent W(2) atoms. The Be(1)-Ti(1) bond length is 0.67 Å. There are a spread of Be(1)-W(2) bond distances ranging from 2.29-2.92 Å. Ti(1) is bonded in a distorted single-bond geometry to one Be(1) and four equivalent W(1) atoms. There are a spread of Ti(1)-W(1) bond distances ranging from 2.73-3.28 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 9-coordinate geometry to four equivalent Ti(1), one W(2), and four equivalent W(1) atoms. The W(1)-W(2) bond length is 1.78 Å. All W(1)-W(1) bond lengths are 3.16 Å. In the second W site, W(2) is bonded in a 5-coordinate geometry to four equivalent Be(1) and one W(1) atom.