data_ScZnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnSe
_chemical_formula_sum   'Sc1 Zn1 Se1'
_cell_volume   68.91
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.25  0.25  0.25  1.0
  Se  Se1  1  0.63  0.63  0.63  1.0

data_ScZnSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   11.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScZnSe
_chemical_formula_sum   'Sc3 Zn3 Se3'
_cell_volume   206.74
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Zn  Zn1  3  0.0  0.0  0.75  1.0
  Se  Se2  3  0.0  0.0  0.37  1.0

Sc Zn Se
Sc Zn Se 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 o - o 1 2 o o - 
ScZnSe crystallizes in the trigonal R3m space group. Sc(1) is bonded to four equivalent Zn(1) and three equivalent Se(1) atoms to form distorted ScZn4Se3 hexagonal pyramids that share corners with three equivalent Zn(1)Sc4Se3 hexagonal pyramids, corners with six equivalent Sc(1)Zn4Se3 hexagonal pyramids, edges with three equivalent Zn(1)Sc4Se3 hexagonal pyramids, and edges with six equivalent Sc(1)Zn4Se3 hexagonal pyramids. There are three shorter (2.80 Å) and one longer (2.86 Å) Sc(1)-Zn(1) bond length. All Sc(1)-Se(1) bond lengths are 2.69 Å. Zn(1) is bonded to four equivalent Sc(1) and three equivalent Se(1) atoms to form distorted ZnSc4Se3 hexagonal pyramids that share corners with three equivalent Sc(1)Zn4Se3 hexagonal pyramids, corners with six equivalent Zn(1)Sc4Se3 hexagonal pyramids, edges with three equivalent Sc(1)Zn4Se3 hexagonal pyramids, and edges with six equivalent Zn(1)Sc4Se3 hexagonal pyramids. All Zn(1)-Se(1) bond lengths are 2.69 Å. Se(1) is bonded in a hexagonal planar geometry to three equivalent Sc(1) and three equivalent Zn(1) atoms.