data_Zr4ScSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4ScSe
_chemical_formula_sum   'Zr4 Sc1 Se1'
_cell_volume   141.82
_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
  Zr  Zr2  1  0.08  0.08  0.2  1.0
  Zr  Zr3  1  0.08  0.2  0.08  1.0
  Zr  Zr4  1  0.2  0.08  0.08  1.0
  Zr  Zr5  1  0.2  0.2  0.2  1.0
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.07  0.07  0.07  1.0

data_Zr4ScSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   14.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr4ScSe
_chemical_formula_sum   'Zr12 Sc3 Se3'
_cell_volume   425.46
_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
  Zr  Zr0  9  0.04  0.08  0.88  1.0
  Zr  Zr1  3  0.0  0.0  0.8  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0
  Se  Se3  3  0.0  0.0  0.93  1.0

Zr Zr Zr Zr Sc Se
Zr Zr Zr Zr Sc Se 0 5 o o o 0 2 o o o 0 1 o o o 0 3 o o o 1 5 o o o 1 2 o o o 1 3 o o o 2 5 o o o 2 3 o o o 4 5 o o o 
ScZr4Se crystallizes in the trigonal R3m space group. Sc(1) is bonded in a single-bond geometry to three equivalent Zr(2) and one Se(1) atom. All Sc(1)-Zr(2) bond lengths are 3.87 Å. The Sc(1)-Se(1) bond length is 1.00 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one Zr(2) and one Se(1) atom. The Zr(1)-Zr(2) bond length is 1.26 Å. The Zr(1)-Se(1) bond length is 0.82 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to three equivalent Sc(1) and three equivalent Zr(1) atoms. Se(1) is bonded in a 4-coordinate geometry to one Sc(1) and three equivalent Zr(1) atoms.