data_TiBeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeIr2
_chemical_formula_sum   'Ti1 Be1 Ir2'
_cell_volume   55.06
_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  0.55  0.55  0.9  1.0
  Be  Be0  1  0.0  0.0  0.47  1.0
  Ir  Ir1  1  0.55  0.55  0.33  1.0
  Ir  Ir2  1  0.0  0.0  0.64  1.0

data_TiBeIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBeIr2
_chemical_formula_sum   'Ti2 Be2 Ir4'
_cell_volume   110.11
_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  0.05  0.5  0.9  1.0
  Be  Be1  2  0.0  0.0  0.47  1.0
  Ir  Ir2  2  0.0  0.0  0.64  1.0
  Ir  Ir3  2  0.05  0.5  0.33  1.0

Ti Be Ir Ir
Ti Be Ir Ir 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 0 + o o 0 0 o + o 0 1 + + o 0 2 o o + 1 3 o o o 1 2 o o o 1 2 o - o 1 2 - o o 1 2 - - o 2 3 + + o 
BeTiIr2 crystallizes in the monoclinic Cm space group. Be(1) is bonded in a distorted single-bond geometry to one Ir(2) and four equivalent Ir(1) atoms. The Be(1)-Ir(2) bond length is 0.98 Å. There are a spread of Be(1)-Ir(1) bond distances ranging from 2.12-2.52 Å. Ti(1) is bonded in a 5-coordinate geometry to one Ir(1) and four equivalent Ir(2) atoms. The Ti(1)-Ir(1) bond length is 2.47 Å. There are a spread of Ti(1)-Ir(2) bond distances ranging from 2.49-2.84 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 5-coordinate geometry to four equivalent Be(1) and one Ti(1) atom. In the second Ir site, Ir(2) is bonded in a single-bond geometry to one Be(1) and four equivalent Ti(1) atoms.