The compound described by KFe2Se2 crystallizes in the tetragonal I4/mmm space group. K(1) is bonded in a body-centered cubic geometry to eight equivalent Se(1) atoms. Fe(1) is bonded to four equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing FeSe4 tetrahedra. Se(1) is bonded in a 8-coordinate geometry to four equivalent K(1) and four equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_K(FeSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.919
_cell_length_b   7.919
_cell_length_c   7.919
_cell_angle_alpha   152.357
_cell_angle_beta   152.357
_cell_angle_gamma   39.492
_symmetry_Int_Tables_number   1
_cell_volume   106.695
_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
  K  K0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.750  0.250  0.500  1.0
  Fe  Fe2  1  0.250  0.750  0.500  1.0
  Se  Se3  1  0.641  0.641  0.000  1.0
  Se  Se4  1  0.359  0.359  0.000  1.0
[/CIF]
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The compound described by KFe2Se2 crystallizes in the tetragonal I4/mmm space group. K(1) is bonded in a body-centered cubic geometry to eight equivalent Se(1) atoms. Fe(1) is bonded to four equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing FeSe4 tetrahedra. Se(1) is bonded in a 8-coordinate geometry to four equivalent K(1) and four equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_K(FeSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.919
_cell_length_b   7.919
_cell_length_c   7.919
_cell_angle_alpha   152.357
_cell_angle_beta   152.357
_cell_angle_gamma   39.492
_symmetry_Int_Tables_number   1
_cell_volume   106.695
_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
  K  K0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.750  0.250  0.500  1.0
  Fe  Fe2  1  0.250  0.750  0.500  1.0
  Se  Se3  1  0.641  0.641  0.000  1.0
  Se  Se4  1  0.359  0.359  0.000  1.0
[/CIF]
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