data_ZrFeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeSe2
_chemical_formula_sum   'Zr1 Fe1 Se2'
_cell_volume   73.01
_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  Zr3  1  0.66  0.66  0.66  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.32  0.32  0.32  1.0
  Se  Se2  1  0.98  0.98  0.98  1.0

data_ZrFeSe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   11.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrFeSe2
_chemical_formula_sum   'Zr3 Fe3 Se6'
_cell_volume   219.04
_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  0.34  1.0
  Fe  Fe1  3  0.0  0.0  1.0  1.0
  Se  Se2  3  0.0  0.0  0.02  1.0
  Se  Se3  3  0.0  0.0  0.68  1.0

Zr Fe Se Se
Zr Fe Se Se 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 0 3 - o o 0 3 o - o 0 3 o o - 1 3 - - - 1 2 o o - 1 2 o - o 1 2 - o o 2 3 - - o 2 3 - o - 2 3 o - - 
ZrFeSe2 crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 10-coordinate geometry to three equivalent Fe(1), three equivalent Se(1), and four equivalent Se(2) atoms. All Zr(1)-Fe(1) bond lengths are 2.71 Å. All Zr(1)-Se(1) bond lengths are 2.71 Å. There are three shorter (2.71 Å) and one longer (3.65 Å) Zr(1)-Se(2) bond length. Fe(1) is bonded in a single-bond geometry to three equivalent Zr(1) and one Se(2) atom. The Fe(1)-Se(2) bond length is 0.28 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal planar geometry to three equivalent Zr(1) atoms. In the second Se site, Se(2) is bonded in a single-bond geometry to four equivalent Zr(1) and one Fe(1) atom.