data_CaTeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTeP2
_chemical_formula_sum   'Ca1 Te1 P2'
_cell_volume   87.95
_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  Te3  1  0.53  0.53  0.53  1.0
  P  P1  1  0.76  0.76  0.76  1.0
  P  P2  1  0.29  0.29  0.29  1.0

data_CaTeP2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTeP2
_chemical_formula_sum   'Ca3 Te3 P6'
_cell_volume   263.86
_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  0.47  1.0
  P  P2  3  0.0  0.0  0.24  1.0
  P  P3  3  0.0  0.0  0.71  1.0

Ca Te P P
CaP2Te is Heusler structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 7-coordinate geometry to three equivalent P(2), four equivalent P(1), and six equivalent Te(1) atoms. All Ca(1)-P(2) bond lengths are 2.92 Å. There is one shorter (2.88 Å) and three longer (3.12 Å) Ca(1)-P(1) bond lengths. There are three shorter (3.33 Å) and three longer (3.75 Å) Ca(1)-Te(1) bond lengths. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to four equivalent Ca(1) and four equivalent Te(1) atoms. There is one shorter (2.88 Å) and three longer (3.12 Å) P(1)-Te(1) bond lengths. In the second P site, P(2) is bonded in a 3-coordinate geometry to three equivalent Ca(1) and four equivalent Te(1) atoms. There is one shorter (2.88 Å) and three longer (3.12 Å) P(2)-Te(1) bond lengths. Te(1) is bonded in a 14-coordinate geometry to six equivalent Ca(1), four equivalent P(1), and four equivalent P(2) atoms.