data_ZnSeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSeCl
_chemical_formula_sum   'Zn1 Se1 Cl1'
_cell_volume   65.62
_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
  Zn  Zn2  1  0.6  0.6  0.6  1.0
  Se  Se1  1  0.2  0.2  0.2  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_ZnSeCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZnSeCl
_chemical_formula_sum   'Zn3 Se3 Cl3'
_cell_volume   196.86
_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
  Zn  Zn0  3  0.0  0.0  0.4  1.0
  Se  Se1  3  0.0  0.0  0.8  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0

Zn Se Cl
Zn Se Cl 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 1 2 o o + 1 2 + o o 1 2 o + o 
ZnSeCl crystallizes in the trigonal R3m space group. Zn(1) is bonded in a distorted hexagonal planar geometry to three equivalent Se(1) and three equivalent Cl(1) atoms. All Zn(1)-Se(1) bond lengths are 2.71 Å. All Zn(1)-Cl(1) bond lengths are 2.71 Å. Se(1) is bonded to three equivalent Zn(1) and one Cl(1) atom to form distorted SeZn3Cl tetrahedra that share corners with three equivalent Cl(1)Zn3Se tetrahedra, corners with six equivalent Se(1)Zn3Cl tetrahedra, and edges with three equivalent Cl(1)Zn3Se tetrahedra. The Se(1)-Cl(1) bond length is 2.23 Å. Cl(1) is bonded to three equivalent Zn(1) and one Se(1) atom to form ClZn3Se tetrahedra that share corners with three equivalent Se(1)Zn3Cl tetrahedra, corners with six equivalent Cl(1)Zn3Se tetrahedra, and edges with three equivalent Se(1)Zn3Cl tetrahedra.