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#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000196.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_1000196
loop_
_publ_author_name
'Lacorre, P'
'Hervieu, M'
'Choisnet, J'
'Raveau, B'
_publ_section_title
;
Oxydes M₃ O₄ a empilement hexagonal double type D.H. Li Fe Sn O₄
(M = Li,Fe,Sb,Sn): Transitions reversibles ramsdellite - D.H. Li Fe Sn
O₄
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              44
_journal_page_last               52
_journal_paper_doi               10.1016/0022-4596(84)90313-X
_journal_volume                  51
_journal_year                    1984
_chemical_formula_structural     'Li4.66 Fe4 Sb2 Sn1.32 O16'
_chemical_formula_sum            'Fe4 Li4.66 O16 Sb2 Sn1.32'
_chemical_name_systematic
;
Lithium iron(III) antimony(V) tin(IV) oxide (4.66/4/2/1.32/16) - Low
form
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.950(2)
_cell_length_b                   5.950(2)
_cell_length_c                   9.701(4)
_cell_volume                     297.4
_refine_ls_R_factor_all          0.04
_cod_database_code               1000196
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-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
Sb1 Sb5+ 2 b 0.3333 0.6667 0.4999(5) 0.5723 0 d
Sn1 Sn4+ 2 b 0.3333 0.6667 0.4999(5) 0.3777 0 d
Fe1 Fe3+ 2 b 0.3333 0.6667 0.4999(5) 0.05 0 d
Fe2 Fe3+ 6 c 0.1692(4) -0.1692(4) 0.2216(6) 0.53 0 d
Sb2 Sb5+ 6 c 0.1692(4) -0.1692(4) 0.2216(6) 0.1446 0 d
Sn2 Sn4+ 6 c 0.1692(4) -0.1692(4) 0.2216(6) 0.0954 0 d
Li1 Li1+ 6 c 0.1692(4) -0.1692(4) 0.2216(6) 0.23 0 d
Li2 Li1+ 2 b 0.3333 0.6667 -0.075(2) 0.64 0 d
Fe3 Fe3+ 2 b 0.3333 0.6667 -0.075(2) 0.36 0 d
Li3 Li1+ 2 a 0. 0. 0.510(18) 1. 0 d
O1 O2- 2 a 0. 0. 0.3146(26) 1. 0 d
O2 O2- 2 b 0.3333 0.6667 0.1216(18) 1. 0 d
O3 O2- 6 c 0.4784(7) -0.4784(7) 0.3609(22) 1. 0 d
O4 O2- 6 c 0.1607(24) -0.1607(24) 0.6077(18) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb5+ 5.000
Sn4+ 4.000
Fe3+ 3.000
Li1+ 1.000
O2- -2.000
