data_ZrTlS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlS3
_chemical_formula_sum   'Zr1 Tl1 S3'
_cell_volume   124.43
_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  Zr4  1  0.0  0.0  0.0  1.0
  Tl  Tl0  1  0.5  0.5  0.5  1.0
  S  S1  1  0.5  0.0  0.5  1.0
  S  S2  1  0.5  0.5  0.0  1.0
  S  S3  1  0.0  0.5  0.5  1.0

data_ZrTlS3
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   ZrTlS3
_chemical_formula_sum   'Zr1 Tl1 S3'
_cell_volume   124.43
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.5  0.5  0.5  1.0
  S  S2  3  0.0  0.5  0.5  1.0

Zr Tl S S S
ZrTlS3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded to twelve equivalent S(1) atoms to form distorted ZrS12 cuboctahedra that share corners with twelve equivalent Zr(1)S12 cuboctahedra, faces with six equivalent Zr(1)S12 cuboctahedra, and faces with eight equivalent Tl(1)S6 octahedra. There are a spread of Zr(1)-S(1) bond distances ranging from 3.50-3.56 Å. Tl(1) is bonded to six equivalent S(1) atoms to form TlS6 octahedra that share corners with six equivalent Tl(1)S6 octahedra and faces with eight equivalent Zr(1)S12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.48 Å) and three longer (2.52 Å) Tl(1)-S(1) bond lengths. S(1) is bonded in a linear geometry to four equivalent Zr(1) and two equivalent Tl(1) atoms.