data_Ti2BeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   2.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeIr
_chemical_formula_sum   'Ti2 Be1 Ir1'
_cell_volume   56.93
_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  Ti2  1  0.42  0.32  0.49  1.0
  Ti  Ti3  1  0.42  0.68  0.49  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.84  0.0  0.0  1.0

data_Ti2BeIr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.4
_cell_length_b   2.98
_cell_length_c   4.4
_cell_angle_alpha   90.0
_cell_angle_beta   99.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti2BeIr
_chemical_formula_sum   'Ti2 Be1 Ir1'
_cell_volume   56.93
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Ti0  1  0.42  0.5  0.32  1.0
  Ti  Ti1  1  0.42  0.5  0.68  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.84  0.0  0.0  1.0

Ti Ti Be Ir
Ti Ti Be Ir 0 1 o o o 2 3 - o o 
BeTi2Ir crystallizes in the triclinic P1 space group. Be(1) is bonded in a single-bond geometry to two equivalent Ti(1) and one Ir(1) atom. There is one shorter (2.59 Å) and one longer (2.62 Å) Be(1)-Ti(1) bond length. The Be(1)-Ir(1) bond length is 0.70 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to two equivalent Be(1), one Ti(2), and two equivalent Ir(1) atoms. The Ti(1)-Ti(2) bond length is 1.58 Å. There is one shorter (2.90 Å) and one longer (2.93 Å) Ti(1)-Ir(1) bond length. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Ir(1) atoms. There is one shorter (2.59 Å) and one longer (2.62 Å) Ti(2)-Ir(1) bond length. Ir(1) is bonded in a single-bond geometry to one Be(1), two equivalent Ti(1), and two equivalent Ti(2) atoms.