data_CaAgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAgTe
_chemical_formula_sum   'Ca1 Ag1 Te1'
_cell_volume   86.91
_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
  Ag  Ag0  1  0.76  0.76  0.76  1.0
  Te  Te2  1  0.52  0.52  0.52  1.0

data_CaAgTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaAgTe
_chemical_formula_sum   'Ca3 Ag3 Te3'
_cell_volume   260.72
_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
  Ag  Ag1  3  0.0  0.0  0.24  1.0
  Te  Te2  3  0.0  0.0  0.48  1.0

Ca Ag Te
Ca Ag Te 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 2 - - o 0 2 - o - 0 2 - o o 0 2 o - - 0 2 o - o 0 2 o o - 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 
CaAgTe is half-Heusler structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 10-coordinate geometry to four equivalent Ag(1) and six equivalent Te(1) atoms. There is one shorter (2.95 Å) and three longer (3.08 Å) Ca(1)-Ag(1) bond lengths. There are three shorter (3.41 Å) and three longer (3.63 Å) Ca(1)-Te(1) bond lengths. Ag(1) is bonded in a body-centered cubic geometry to four equivalent Ca(1) and four equivalent Te(1) atoms. There is one shorter (2.95 Å) and three longer (3.08 Å) Ag(1)-Te(1) bond lengths. Te(1) is bonded in a 10-coordinate geometry to six equivalent Ca(1) and four equivalent Ag(1) atoms.