data_CaHfTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfTe4
_chemical_formula_sum   'Ca1 Hf1 Te4'
_cell_volume   181.46
_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  Ca0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.25  0.25  0.25  1.0
  Te  Te2  1  0.38  0.38  0.61  1.0
  Te  Te3  1  0.38  0.61  0.38  1.0
  Te  Te4  1  0.61  0.38  0.38  1.0
  Te  Te5  1  0.61  0.61  0.61  1.0

data_CaHfTe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   15.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaHfTe4
_chemical_formula_sum   'Ca3 Hf3 Te12'
_cell_volume   544.38
_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  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.75  1.0
  Te  Te2  9  0.08  0.15  0.55  1.0
  Te  Te3  3  0.0  0.0  0.39  1.0

Ca Hf Te Te Te Te
Ca Hf Te Te Te Te 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 5 - - o 0 5 - o - 0 5 o - - 0 4 - o o 0 3 o - o 0 2 o o - 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 5 - o o 1 5 o - o 1 5 o o - 1 2 o o - 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
CaHfTe4 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 10-coordinate geometry to four equivalent Hf(1), three equivalent Te(1), and three equivalent Te(2) atoms. There is one shorter (3.84 Å) and three longer (3.91 Å) Ca(1)-Hf(1) bond lengths. All Ca(1)-Te(1) bond lengths are 3.39 Å. All Ca(1)-Te(2) bond lengths are 3.77 Å. Hf(1) is bonded in a 13-coordinate geometry to four equivalent Ca(1), three equivalent Te(2), and six equivalent Te(1) atoms. All Hf(1)-Te(2) bond lengths are 3.70 Å. There are three shorter (3.35 Å) and three longer (3.43 Å) Hf(1)-Te(1) bond lengths. There are two inequivalent Te sites. In the first Te site, Te(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Hf(1), and three equivalent Te(1) atoms. All Te(2)-Te(1) bond lengths are 2.56 Å. In the second Te site, Te(1) is bonded in a 6-coordinate geometry to one Ca(1), two equivalent Hf(1), one Te(2), and two equivalent Te(1) atoms. Both Te(1)-Te(1) bond lengths are 1.48 Å.