data_LaYTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYTc
_chemical_formula_sum   'La1 Y1 Tc1'
_cell_volume   77.68
_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
  La  La0  1  0.69  0.69  0.69  1.0
  Y  Y2  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.39  0.39  0.39  1.0

data_LaYTc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaYTc
_chemical_formula_sum   'La3 Y3 Tc3'
_cell_volume   233.03
_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
  La  La0  3  0.0  0.0  0.31  1.0
  Y  Y1  3  0.0  0.0  0.0  1.0
  Tc  Tc2  3  0.0  0.0  0.61  1.0

La Y Tc
LaYTc is half-Heusler structured and crystallizes in the trigonal R3m space group. La(1) is bonded to four equivalent Y(1) and four equivalent Tc(1) atoms to form distorted LaY4Tc4 hexagonal bipyramids that share corners with six equivalent Y(1)La4Tc3 hexagonal pyramids, corners with six equivalent Tc(1)La4Y3 hexagonal pyramids, edges with twelve equivalent La(1)Y4Tc4 hexagonal bipyramids, edges with three equivalent Y(1)La4Tc3 hexagonal pyramids, and edges with three equivalent Tc(1)La4Y3 hexagonal pyramids. There are three shorter (2.78 Å) and one longer (3.60 Å) La(1)-Y(1) bond length. There are three shorter (2.78 Å) and one longer (3.60 Å) La(1)-Tc(1) bond length. Y(1) is bonded to four equivalent La(1) and three equivalent Tc(1) atoms to form distorted YLa4Tc3 hexagonal pyramids that share corners with six equivalent La(1)Y4Tc4 hexagonal bipyramids, corners with four equivalent Tc(1)La4Y3 hexagonal pyramids, corners with six equivalent Y(1)La4Tc3 hexagonal pyramids, edges with three equivalent La(1)Y4Tc4 hexagonal bipyramids, edges with six equivalent Y(1)La4Tc3 hexagonal pyramids, and edges with six equivalent Tc(1)La4Y3 hexagonal pyramids. All Y(1)-Tc(1) bond lengths are 2.83 Å. Tc(1) is bonded to four equivalent La(1) and three equivalent Y(1) atoms to form distorted TcLa4Y3 hexagonal pyramids that share corners with six equivalent La(1)Y4Tc4 hexagonal bipyramids, corners with four equivalent Y(1)La4Tc3 hexagonal pyramids, corners with six equivalent Tc(1)La4Y3 hexagonal pyramids, edges with three equivalent La(1)Y4Tc4 hexagonal bipyramids, edges with six equivalent Y(1)La4Tc3 hexagonal pyramids, and edges with six equivalent Tc(1)La4Y3 hexagonal pyramids.