data_Ti4BeRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4BeRh
_chemical_formula_sum   'Ti4 Be1 Rh1'
_cell_volume   92.1
_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  0.69  0.69  0.47  1.0
  Ti  Ti3  1  0.69  0.47  0.69  1.0
  Ti  Ti4  1  0.47  0.69  0.69  1.0
  Ti  Ti5  1  0.47  0.47  0.47  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Rh  Rh1  1  0.79  0.79  0.79  1.0

data_Ti4BeRh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti4BeRh
_chemical_formula_sum   'Ti12 Be3 Rh3'
_cell_volume   276.31
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.15  0.07  0.38  1.0
  Ti  Ti1  3  0.0  0.0  0.53  1.0
  Be  Be2  3  0.0  0.0  0.0  1.0
  Rh  Rh3  3  0.0  0.0  0.21  1.0

Ti Ti Ti Ti Be Rh
Ti Ti Ti Ti Be Rh 0 1 o o o 0 2 o o o 0 3 o o o 0 4 + + o 0 5 o o o 1 2 o o o 1 3 o o o 1 4 + o + 1 5 o o o 2 3 o o o 2 4 o + + 2 5 o o o 4 5 - - - 
BeTi4Rh crystallizes in the trigonal R3m space group. Be(1) is bonded in a distorted tetrahedral geometry to three equivalent Ti(1) and one Rh(1) atom. All Be(1)-Ti(1) bond lengths are 2.36 Å. The Be(1)-Rh(1) bond length is 2.58 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one Be(1), one Ti(2), two equivalent Ti(1), and two equivalent Rh(1) atoms. The Ti(1)-Ti(2) bond length is 1.92 Å. Both Ti(1)-Ti(1) bond lengths are 1.11 Å. There is one shorter (2.22 Å) and one longer (3.05 Å) Ti(1)-Rh(1) bond length. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent Rh(1) atoms. All Ti(2)-Rh(1) bond lengths are 2.93 Å. Rh(1) is bonded in a 10-coordinate geometry to one Be(1), three equivalent Ti(2), and six equivalent Ti(1) atoms.