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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000178.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000178
loop_
_publ_author_name
'Portier, J'
'Tressaud, A'
'de Pape, R'
'Hagenmueller, P'
_publ_section_title
;
Etude cristallographique et magnetique d'un fluorure inedit de type
trirutile
;
_journal_coden_ASTM              CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first              1711
_journal_page_last               1713
_journal_volume                  267
_journal_year                    1968
_chemical_formula_structural     'Li Fe2 F6'
_chemical_formula_sum            'F6 Fe2 Li'
_chemical_name_systematic        'Lithium iron iron(III) hexafluoride'
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.673(5)
_cell_length_b                   4.673(5)
_cell_length_c                   9.29(2)
_cell_volume                     202.9
_exptl_crystal_density_meas      3.75(5)
_refine_ls_R_factor_all          0.11
_cod_database_code               1000178
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
-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
-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_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. 1. 0 d
Fe1 Fe2+ 4 e 0. 0. 0.3333 0.5 0 d
Fe2 Fe3+ 4 e 0. 0. 0.3333 0.5 0 d
F1 F1- 4 f 0.305 0.305 0. 1. 0 d
F2 F1- 8 j 0.305 0.305 0.333 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Fe2+ 2.000
Fe3+ 3.000
F1- -1.000