data_CaTe2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTe2Pt
_chemical_formula_sum   'Ca1 Te2 Pt1'
_cell_volume   99.19
_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
  Te  Te2  1  0.67  0.67  0.67  1.0
  Te  Te3  1  0.51  0.51  0.51  1.0
  Pt  Pt1  1  0.84  0.84  0.84  1.0

data_CaTe2Pt
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTe2Pt
_chemical_formula_sum   'Ca3 Te6 Pt3'
_cell_volume   297.57
_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
  Te  Te1  3  0.0  0.0  0.33  1.0
  Te  Te2  3  0.0  0.0  0.49  1.0
  Pt  Pt3  3  0.0  0.0  0.16  1.0

Ca Te Te Pt
Ca Te Te Pt 0 3 - - - 1 2 o o o 1 3 o o o 
CaPtTe2 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to one Pt(1), three equivalent Te(1), and three equivalent Te(2) atoms. The Ca(1)-Pt(1) bond length is 2.07 Å. All Ca(1)-Te(1) bond lengths are 3.00 Å. All Ca(1)-Te(2) bond lengths are 3.76 Å. Pt(1) is bonded in a distorted linear geometry to one Ca(1), one Te(1), and three equivalent Te(2) atoms. The Pt(1)-Te(1) bond length is 2.07 Å. All Pt(1)-Te(2) bond lengths are 3.00 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Ca(1), one Pt(1), and one Te(2) atom to form corner-sharing TeCa3TePt trigonal bipyramids. The Te(1)-Te(2) bond length is 2.07 Å. In the second Te site, Te(2) is bonded in a 7-coordinate geometry to three equivalent Ca(1), three equivalent Pt(1), and one Te(1) atom.