data_ZrCoTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCoTe3
_chemical_formula_sum   'Zr1 Co1 Te3'
_cell_volume   123.51
_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  0.49  0.49  0.49  1.0
  Co  Co3  1  0.0  0.0  0.0  1.0
  Te  Te0  1  0.0  0.49  0.0  1.0
  Te  Te1  1  0.0  0.0  0.49  1.0
  Te  Te2  1  0.49  0.0  0.0  1.0

data_ZrCoTe3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.04
_cell_length_b   7.04
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrCoTe3
_chemical_formula_sum   'Zr3 Co3 Te9'
_cell_volume   370.52
_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  0.49  1.0
  Co  Co1  3  0.0  0.0  0.0  1.0
  Te  Te2  9  0.17  0.34  0.83  1.0

Zr Co Te Te Te
Zr Co Te Te Te 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o 
ZrCoTe3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded to twelve equivalent Te(1) atoms to form ZrTe12 cuboctahedra that share corners with twelve equivalent Zr(1)Te12 cuboctahedra, faces with six equivalent Zr(1)Te12 cuboctahedra, and faces with eight equivalent Co(1)Te6 octahedra. There are a spread of Zr(1)-Te(1) bond distances ranging from 3.45-3.59 Å. Co(1) is bonded to six equivalent Te(1) atoms to form CoTe6 octahedra that share corners with six equivalent Co(1)Te6 octahedra and faces with eight equivalent Zr(1)Te12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.44 Å) and three longer (2.54 Å) Co(1)-Te(1) bond lengths. Te(1) is bonded to four equivalent Zr(1) and two equivalent Co(1) atoms to form a mixture of distorted face, corner, and edge-sharing TeZr4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°.