data_CaBe2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Tl
_chemical_formula_sum   'Ca1 Be2 Tl1'
_cell_volume   74.72
_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
  Ca  Ca2  1  0.34  0.34  0.34  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.01  0.01  0.01  1.0
  Tl  Tl3  1  0.67  0.67  0.67  1.0

data_CaBe2Tl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   11.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaBe2Tl
_chemical_formula_sum   'Ca3 Be6 Tl3'
_cell_volume   224.16
_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
  Ca  Ca0  3  0.0  0.0  0.66  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Be  Be2  3  0.0  0.0  0.99  1.0
  Tl  Tl3  3  0.0  0.0  0.33  1.0

Ca Be Be Tl
Ca Be Be Tl 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 - o o 0 3 o - o 0 3 o o - 1 2 o o o 1 3 o - - 1 3 - o - 1 3 - - o 2 3 o - - 2 3 - o - 2 3 - - o 
CaBe2Tl crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 10-coordinate geometry to three equivalent Be(1), three equivalent Be(2), and four equivalent Tl(1) atoms. All Ca(1)-Be(1) bond lengths are 2.73 Å. All Ca(1)-Be(2) bond lengths are 2.73 Å. There are three shorter (2.73 Å) and one longer (3.80 Å) Ca(1)-Tl(1) bond length. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a single-bond geometry to three equivalent Ca(1) and one Be(2) atom. The Be(1)-Be(2) bond length is 0.17 Å. In the second Be site, Be(2) is bonded in a single-bond geometry to three equivalent Ca(1) and one Be(1) atom. Tl(1) is bonded in a distorted trigonal planar geometry to four equivalent Ca(1) atoms.