data_SrZrTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrTc
_chemical_formula_sum   'Sr1 Zr1 Tc1'
_cell_volume   76.75
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.69  0.69  0.69  1.0
  Tc  Tc1  1  0.37  0.37  0.37  1.0

data_SrZrTc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   11.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrZrTc
_chemical_formula_sum   'Sr3 Zr3 Tc3'
_cell_volume   230.25
_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
  Sr  Sr0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.31  1.0
  Tc  Tc2  3  0.0  0.0  0.63  1.0

Sr Zr Tc
Sr Zr Tc 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o + 1 2 o + o 1 2 + o o 
SrZrTc is half-Heusler structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded to four equivalent Zr(1) and three equivalent Tc(1) atoms to form distorted SrZr4Tc3 hexagonal pyramids that share corners with six equivalent Zr(1)Sr4Tc4 hexagonal bipyramids, corners with four equivalent Tc(1)Sr3Zr4 hexagonal pyramids, corners with six equivalent Sr(1)Zr4Tc3 hexagonal pyramids, edges with three equivalent Zr(1)Sr4Tc4 hexagonal bipyramids, edges with six equivalent Sr(1)Zr4Tc3 hexagonal pyramids, and edges with six equivalent Tc(1)Sr3Zr4 hexagonal pyramids. There are three shorter (2.76 Å) and one longer (3.66 Å) Sr(1)-Zr(1) bond length. All Sr(1)-Tc(1) bond lengths are 2.79 Å. Zr(1) is bonded to four equivalent Sr(1) and four equivalent Tc(1) atoms to form ZrSr4Tc4 hexagonal bipyramids that share corners with six equivalent Sr(1)Zr4Tc3 hexagonal pyramids, corners with six equivalent Tc(1)Sr3Zr4 hexagonal pyramids, edges with twelve equivalent Zr(1)Sr4Tc4 hexagonal bipyramids, edges with three equivalent Sr(1)Zr4Tc3 hexagonal pyramids, and edges with three equivalent Tc(1)Sr3Zr4 hexagonal pyramids. There are three shorter (2.76 Å) and one longer (3.66 Å) Zr(1)-Tc(1) bond length. Tc(1) is bonded to three equivalent Sr(1) and four equivalent Zr(1) atoms to form distorted TcSr3Zr4 hexagonal pyramids that share corners with six equivalent Zr(1)Sr4Tc4 hexagonal bipyramids, corners with four equivalent Sr(1)Zr4Tc3 hexagonal pyramids, corners with six equivalent Tc(1)Sr3Zr4 hexagonal pyramids, edges with three equivalent Zr(1)Sr4Tc4 hexagonal bipyramids, edges with six equivalent Sr(1)Zr4Tc3 hexagonal pyramids, and edges with six equivalent Tc(1)Sr3Zr4 hexagonal pyramids.