data_KTi2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Be
_chemical_formula_sum   'K1 Ti2 Be1'
_cell_volume   87.96
_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
  K  K1  1  0.6  0.6  0.07  1.0
  Ti  Ti2  1  0.0  0.0  0.86  1.0
  Ti  Ti3  1  0.6  0.6  0.5  1.0
  Be  Be0  1  0.0  0.0  0.5  1.0

data_KTi2Be
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTi2Be
_chemical_formula_sum   'K2 Ti4 Be2'
_cell_volume   175.91
_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
  K  K0  2  0.1  0.5  0.07  1.0
  Ti  Ti1  2  0.0  0.0  0.86  1.0
  Ti  Ti2  2  0.1  0.5  0.5  1.0
  Be  Be3  2  0.0  0.0  0.5  1.0

K Ti Ti Be
KBeTi2 crystallizes in the monoclinic Cm space group. K(1) is bonded in a 3-coordinate geometry to one Ti(2) and three equivalent Ti(1) atoms. The K(1)-Ti(2) bond length is 3.73 Å. There is one shorter (2.53 Å) and two longer (2.90 Å) K(1)-Ti(1) bond lengths. Be(1) is bonded in a 5-coordinate geometry to one Ti(1) and four equivalent Ti(2) atoms. The Be(1)-Ti(1) bond length is 3.08 Å. There are a spread of Be(1)-Ti(2) bond distances ranging from 1.82-2.70 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to three equivalent K(1) and one Be(1) atom. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one K(1) and four equivalent Be(1) atoms.