data_MnTeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTeP
_chemical_formula_sum   'Mn1 Te1 P1'
_cell_volume   60.67
_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
  Mn  Mn0  1  0.56  0.56  0.56  1.0
  Te  Te2  1  0.12  0.12  0.12  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_MnTeP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   10.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnTeP
_chemical_formula_sum   'Mn3 Te3 P3'
_cell_volume   182.0
_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
  Mn  Mn0  3  0.0  0.0  0.44  1.0
  Te  Te1  3  0.0  0.0  0.88  1.0
  P  P2  3  0.0  0.0  0.0  1.0

Mn Te P
Mn Te P 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o o 
MnPTe crystallizes in the trigonal R3m space group. Mn(1) is bonded to three equivalent P(1) and three equivalent Te(1) atoms to form distorted MnTe3P3 octahedra that share corners with three equivalent P(1)Mn3Te tetrahedra, corners with three equivalent Te(1)Mn3P tetrahedra, and edges with six equivalent Mn(1)Te3P3 octahedra. All Mn(1)-P(1) bond lengths are 2.80 Å. All Mn(1)-Te(1) bond lengths are 2.80 Å. P(1) is bonded to three equivalent Mn(1) and one Te(1) atom to form distorted PMn3Te tetrahedra that share corners with three equivalent Mn(1)Te3P3 octahedra, corners with three equivalent Te(1)Mn3P tetrahedra, corners with six equivalent P(1)Mn3Te tetrahedra, and edges with three equivalent Te(1)Mn3P tetrahedra. The corner-sharing octahedral tilt angles are 66°. The P(1)-Te(1) bond length is 1.28 Å. Te(1) is bonded to three equivalent Mn(1) and one P(1) atom to form distorted TeMn3P tetrahedra that share corners with three equivalent Mn(1)Te3P3 octahedra, corners with three equivalent P(1)Mn3Te tetrahedra, corners with six equivalent Te(1)Mn3P tetrahedra, and edges with three equivalent P(1)Mn3Te tetrahedra. The corner-sharing octahedral tilt angles are 66°.