data_BeTl3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTl3Fe
_chemical_formula_sum   'Be1 Tl3 Fe1'
_cell_volume   134.77
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.56  0.0  0.56  1.0
  Tl  Tl2  1  0.56  0.56  0.0  1.0
  Tl  Tl3  1  0.0  0.56  0.56  1.0
  Fe  Fe4  1  0.56  0.56  0.56  1.0

data_BeTl3Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BeTl3Fe
_chemical_formula_sum   'Be3 Tl9 Fe3'
_cell_volume   404.31
_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
  Be  Be0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  9  0.19  0.38  0.38  1.0
  Fe  Fe2  3  0.0  0.0  0.56  1.0

Be Tl Tl Tl Fe
Be Tl Tl Tl Fe 0 4 - - - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 4 o - o 2 4 o o - 3 4 - o o 
BeFeTl3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Be(1) is bonded in a 3-coordinate geometry to three equivalent Tl(1) atoms. All Be(1)-Tl(1) bond lengths are 3.16 Å. Fe(1) is bonded to six equivalent Tl(1) atoms to form corner-sharing FeTl6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.24 Å) and three longer (2.89 Å) Fe(1)-Tl(1) bond lengths. Tl(1) is bonded in a distorted linear geometry to one Be(1) and two equivalent Fe(1) atoms.