data_1000239
_chemical_name_systematic          'Lithium iron(II) iron(III) fluoride'
_chemical_formula_structural       'Li Fe2 F6'
_chemical_formula_sum              'F6 Fe2 Li'
_publ_section_title
;
Le trirutile ordonne Li Fe~2~ F~6~: Croissance cristalline et etude
structurale
;
loop_
_publ_author_name
  'Fourquet, J L'
  'LeSamedi, E'
  'Calage, Y'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    77
_journal_year                      1988
_journal_page_first                84
_journal_page_last                 89
_cell_length_a                     4.679(1)
_cell_length_b                     4.679(1)
_cell_length_c                     9.324(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       204.1
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 42 n m'
_symmetry_Int_Tables_number        102
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  'y,x,z'
  '-y,-x,z'
  '1/2+y,1/2-x,1/2+z'
  '1/2-y,1/2+x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Li1+   1.000
  Fe2+   2.000
  Fe3+   3.000
  F1-   -1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Li1   Li1+   2 a 0. 0. 0.6664(35) 1.  0 d
  Fe1   Fe2+   2 a 0. 0. 0.3339(1) 1.  0 d
  Fe2   Fe3+   2 a 0. 0. 0. 1.  0 d
  F1    F1-    4 c 0.6938(2) 0.6938(2) 0.6568(4) 1.  0 d
  F2    F1-    4 c 0.2914(2) 0.2914(2) 0.0026(6) 1.  0 d
  F3    F1-    4 c 0.3053(3) 0.3053(3) 0.3440(5) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Li1   0.0165(4) 0.0153(2) 0. 0.0165(4) 0. 0.0107(2)
  Fe1   0.0079(3) -0.0022(1) 0. 0.0079(3) 0. 0.0077(5)
  Fe2   0.0077(3) -0.0002(1) 0. 0.0077(3) 0. 0.0070(4)
  F1    0.0122(2) -0.0045(3) 0.0002(3) 0.0122(2) 0.0002(3) 0.0081(11)
  F2    0.0128(3) -0.0055(4) -0.0017(5) 0.0128(3) -0.0017(5) 0.0121(4)
  F3    0.0148(4) -0.0052(5) -0.0018(3) 0.0148(4) -0.0018(3) 0.0124(12)
_refine_ls_R_factor_all            0.0208