data_ZrTlAgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlAgBi
_chemical_formula_sum   'Zr1 Tl1 Ag1 Bi1'
_cell_volume   97.16
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.82  0.82  0.82  1.0
  Ag  Ag0  1  0.65  0.65  0.65  1.0
  Bi  Bi1  1  0.47  0.47  0.47  1.0

data_ZrTlAgBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTlAgBi
_chemical_formula_sum   'Zr3 Tl3 Ag3 Bi3'
_cell_volume   291.48
_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
  Zr  Zr0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.18  1.0
  Ag  Ag2  3  0.0  0.0  0.35  1.0
  Bi  Bi3  3  0.0  0.0  0.53  1.0

Zr Tl Ag Bi
ZrAgTlBi crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 7-coordinate geometry to three equivalent Ag(1), one Tl(1), and three equivalent Bi(1) atoms. All Zr(1)-Ag(1) bond lengths are 2.99 Å. The Zr(1)-Tl(1) bond length is 2.22 Å. All Zr(1)-Bi(1) bond lengths are 3.46 Å. Ag(1) is bonded to three equivalent Zr(1), one Tl(1), and one Bi(1) atom to form distorted AgZr3TlBi trigonal bipyramids that share corners with six equivalent Ag(1)Zr3TlBi trigonal bipyramids and edges with three equivalent Tl(1)ZrAgBi3 trigonal bipyramids. The Ag(1)-Tl(1) bond length is 2.22 Å. The Ag(1)-Bi(1) bond length is 2.22 Å. Tl(1) is bonded to one Zr(1), one Ag(1), and three equivalent Bi(1) atoms to form distorted TlZrAgBi3 trigonal bipyramids that share corners with six equivalent Tl(1)ZrAgBi3 trigonal bipyramids and edges with three equivalent Ag(1)Zr3TlBi trigonal bipyramids. All Tl(1)-Bi(1) bond lengths are 2.99 Å. Bi(1) is bonded in a 7-coordinate geometry to three equivalent Zr(1), one Ag(1), and three equivalent Tl(1) atoms.