data_ZrSi4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi4Se
_chemical_formula_sum   'Zr1 Si4 Se1'
_cell_volume   96.72
_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  Zr5  1  0.82  0.82  0.82  1.0
  Si  Si1  1  0.72  0.57  0.72  1.0
  Si  Si2  1  0.57  0.72  0.72  1.0
  Si  Si3  1  0.57  0.57  0.57  1.0
  Si  Si4  1  0.72  0.72  0.57  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_ZrSi4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrSi4Se
_chemical_formula_sum   'Zr3 Si12 Se3'
_cell_volume   290.17
_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  3  0.0  0.0  0.18  1.0
  Si  Si1  9  0.1  0.05  0.33  1.0
  Si  Si2  3  0.0  0.0  0.43  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Zr Si Si Si Si Se
ZrSi4Se crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 1-coordinate geometry to three equivalent Si(1), three equivalent Si(2), and one Se(1) atom. All Zr(1)-Si(1) bond lengths are 1.98 Å. All Zr(1)-Si(2) bond lengths are 3.13 Å. The Zr(1)-Se(1) bond length is 2.25 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 5-coordinate geometry to one Zr(1), one Si(2), two equivalent Si(1), and one Se(1) atom. The Si(1)-Si(2) bond length is 1.38 Å. Both Si(1)-Si(1) bond lengths are 0.80 Å. The Si(1)-Se(1) bond length is 2.51 Å. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Si(1) atoms. Se(1) is bonded in a trigonal pyramidal geometry to one Zr(1) and three equivalent Si(1) atoms.