data_CaBiTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   6.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBiTe4
_chemical_formula_sum   'Ca1 Bi1 Te4'
_cell_volume   188.51
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.83  0.83  0.83  1.0
  Te  Te2  1  0.69  0.69  0.41  1.0
  Te  Te3  1  0.69  0.41  0.69  1.0
  Te  Te4  1  0.41  0.69  0.69  1.0
  Te  Te5  1  0.41  0.41  0.41  1.0

data_CaBiTe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   15.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaBiTe4
_chemical_formula_sum   'Ca3 Bi3 Te12'
_cell_volume   565.52
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Bi  Bi1  3  0.0  0.0  0.17  1.0
  Te  Te2  9  0.18  0.09  0.4  1.0
  Te  Te3  3  0.0  0.0  0.59  1.0

Ca Bi Te Te Te Te
Ca Bi Te Te Te Te 0 1 - - - 0 2 - - o 0 3 - o - 0 4 o - - 1 2 o o + 1 4 + o o 1 3 o + o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
CaBiTe4 crystallizes in the trigonal R3m space group. Ca(1) is bonded to one Bi(1), three equivalent Te(1), and three equivalent Te(2) atoms to form distorted corner-sharing CaBiTe6 tetrahedra. The Ca(1)-Bi(1) bond length is 2.74 Å. All Ca(1)-Te(1) bond lengths are 2.92 Å. All Ca(1)-Te(2) bond lengths are 3.93 Å. Bi(1) is bonded in a distorted single-bond geometry to one Ca(1) atom. There are two inequivalent Te sites. In the first Te site, Te(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Te(1) atoms. All Te(2)-Te(1) bond lengths are 3.05 Å. In the second Te site, Te(1) is bonded in a 3-coordinate geometry to one Ca(1), one Te(2), and two equivalent Te(1) atoms. Both Te(1)-Te(1) bond lengths are 1.76 Å.