The structure described by FeSe crystallizes in the hexagonal P6_3/mmc space group. Fe(1) is bonded to six equivalent Se(1) atoms to form a mixture of distorted face, corner, and edge-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. Se(1) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_FeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.804
_cell_length_b   3.804
_cell_length_c   5.034
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   63.099
_cell_formula_units_Z   2
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
  Fe  Fe0  1  0.000  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.333  0.667  0.250  1.0
  Se  Se3  1  0.667  0.333  0.750  1.0
[/CIF]
.
The structure described by FeSe crystallizes in the hexagonal P6_3/mmc space group. Fe(1) is bonded to six equivalent Se(1) atoms to form a mixture of distorted face, corner, and edge-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. Se(1) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_FeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.804
_cell_length_b   3.804
_cell_length_c   5.034
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   63.099
_cell_formula_units_Z   2
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
  Fe  Fe0  1  0.000  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.333  0.667  0.250  1.0
  Se  Se3  1  0.667  0.333  0.750  1.0
[/CIF]
.