# Electronic Supplementary Material (ESI) for Energy & Environmental Science.
# This journal is © The Royal Society of Chemistry 2016

#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2015-01-06 at 22:18:29
#  Using CIFtbx version 3.0.4  1 Sep 2006
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.4.3
#  Request file    : c:\wingx\files\acta.reqdat
#  CIF files read  : ls355_4th_100k_c2om_1bar
 
#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#
 
data_global
 
#------------------ AUDIT DETAILS -------------------------------------------#
 
_audit_creation_date            2015-01-06
_audit_creation_method          'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.4.3
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record            ?
 
# PROCESSING SUMMARY (IUCr Office Use Only)
 
_journal_data_validation_number      ?
 
_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?
 
#==============================================================================
#
# SUBMISSION DETAILS
# Name and address of author for correspondence
 
_publ_contact_author_name       'Ali, Mazhar'
_publ_contact_author_address
;
1 Washington Road
Frick Chemistry Lab
Princeton University
Princeton
08540
;
_publ_contact_author_email       'mnali@princeton.edu'
_publ_contact_author_fax         ' '
_publ_contact_author_phone       '609-258-5556'
 
 
_publ_contact_letter
;
 Submission dated :2015-01-06
 
Please consider this CIF submission for publication in Acta Cryst. Section
C.  I certify that all authors have seen and approved of this submission,
that all have made significant scientific contributions to the work reported,
and that all share responsibility and accountability for the results.
 
The CIF has passed the Chester CHECKCIF routines and all possible Alerts
have been responded to.  The CIF also gives a satisfactory PRINTCIF file.
 
When you reply by e-mail with your reference number I will return the
Copyright Transfer Form.
 
The Structure Factor Listing (in CIF format) and any artwork (Schemes,
Figures) as HPGL, PostScript, TIFF or encapsulated PostScript files will be
transferred to Chester by ftp as instructed in Notes for Authors 1.9.
 
<Insert NAME here>
 
 
;
 
_publ_requested_journal              'Acta Cryst C'
_publ_requested_category             ?   # one of FI/FM/FO
 
#==============================================================================
#
# TITLE AND AUTHOR LIST
 
_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
 
# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.
 
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
?
?
; ?
;
 
#==============================================================================
#
# TEXT
 
_publ_section_synopsis
; ?
;
# A synopsis (< 40 words) in place of the ? character is REQUIRED for
# inorganic structure papers in Acta Cryst C.
#
_publ_section_abstract
; ?
;
# Replace the ? character with a concise structurally-informative abstract
# The abstract should state the formula and systematic compound name if not
# already in the title.  It should also report any crystallographic symmetry
# (not 1) required of the structure by the space group.  Do not give crystal
# data here.
# -----------------------------------------------------------------------------
 
_publ_section_comment
; ?
;
# For Acta C submissions, replace the ? character with an informative Comment
# section which provides significant added value to the numerical data freely
# available in the CIF.
#
 
_publ_section_acknowledgements
; ?
;
# Replace the ? character with any acknowledgements.
#
_publ_section_related_literature
; ?
;
_publ_section_references
;
#
# Put here all your general crystallographic references
# Unecessary ones can be deleted from the document CIF
#
Blessing, R. H. (1995) Acta Cryst., A51, 33-38.
 
Blessing, R. H. (1987) Cryst. Rev. 1, 3-58.
 
Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.
 
Bruker (2012) APEX2 (Version 2012.10-0), SAINT (version 8.27B), SADABS
(version 2012/1), BrukerAXS Inc, Madison, Wisconsin, USA.
 
ABSCOR: Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.
 
CAD-4 Software: Enraf-Nonius (1989). CAD-4 Software (or CAD-4 EXPRESS).
Enraf-Nonius, Delft, The Netherlands.
 
Cambridge Structural Database: Allen, F. R. (2002). Acta Cryst. B58, 380-388.
 
CAMERON: Watkin, D. J., Prout, C. K. & Pearce, L. J. (1996). CAMERON.
Chemical Crystallography Laboratory, Oxford, England.
 
CrysAlis CCD, CrysAlis RED and associated programs: Oxford Diffraction (2006).
Program name(s). Oxford Diffraction Ltd, Abingdon, England.
 
CRYSTALS: Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. &
Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487.
 
COLLECT: Nonius (1998). COLLECT. Nonius BV, Delft, The Netherlands.
 
DENZO/SCALEPACK:  Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology,
Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr
& R. M. Sweet, pp. 307-326. New York: Academic Press.
 
DIAMOND: Brandenburg, K.(2006). DIAMOND. Crystal Impact GbR, Bonn, Germany.
 
DIF4 and REDU4: Stoe & Cie (1991). Program name(s). Stoe & Cie, Darmstadt,
Germany.
 
DIFABS: Walker, N. &  Stuart, D. (1983). Acta Cryst., A39, 158 - 166.
 
DIRAX: Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96.
 
DIRDIF-2008: Beurskens, P.T., Beurskens, G., de Gelder, R., Garciía-Granda,
S., Gould, R.O. & Smits, J.M.M. (2008) The DIRDIF-2008 program
system, Crystallography Laboratory, Radboud University  Nijmegen,
The Netherlands.
 
EDMA: Palatinus, L., Prathapa, S. J. & van Smaalen, S. (2012) J. Appl. Cryst.
45, 575-580.
 
enCIFer: Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler,
M. (2004). J. Appl. Cryst. 37, 335-338.
 
EVALCCD: Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs,
A. M. M. (2003). J. Appl. Cryst. 36, 220-229.
 
JANA2000: Petricek, V. & Dusek, M. (2000). JANA2000. Institute of Physics,
Czech Academy of Sciences, Prague, Czech Republic.
 
MERCURY: Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington,
P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R.,
van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.
 
MOGUL: Bruno, I. J., Cole, J. C., Kessler, M., Luo, J., Motherwell,
W. D. S., Purkis, L. H., Smith, B. R., Taylor, R., Cooper, R. I., Harris,
S. E. & Orpen, A. G. (2004). J. Chem. Inf. Comput. Sci. 44, 2133-2144.
 
ORTEPII: Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge
National Laboratory, Tennessee, USA.
 
ORTEPIII:  Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII.
Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.
 
ORTEP-3: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.
 
PARST: Nardelli, M. (1995). J. Appl. Cryst. 28, 659.
 
PLATON: Spek, A. L. (2009). Acta. Cryst. D65, 148-155.
 
PROCESS: Rigaku (1996). PROCESS. Rigaku Corporation, Tokyo, Japan.
 
PROCESS-AUTO: Rigaku (1998). PROCESS-AUTO. Rigaku Corporation, Tokyo, Japan.
 
PublCIF: Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.
 
SCHAKAL: Keller, E. (1999) University of Freiburg, Germany.
 
SHELX: Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
 
SHELXD: Schneider, T. R. & Sheldrick, G. M. (2002) Acta Cryst. D58, 1772-1779.
 
SIR92: Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla,
M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.
 
SIR97: Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. &
Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.
 
SIR2002: Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L.,
Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.
 
SIR2004: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R.
(2005). J. Appl. Cryst. 38, 381-388.
 
SIR2008 & IL MILIONE: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D.,
& Spagna, R. (2007). J. Appl. Cryst. 40, 609-613.
 
SIR2011: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., Giacovazzo, C., Mallamo, M., Mazzone, A., Polidori, G.
& Spagna, R. (2012). J. Appl. Cryst. 45, 357-361.
 
SUPERFLIP: Palatinus, L. & Chapuis, G. (2007) J. Appl. Cryst. 40, 786-790.
 
TEXSAN: Molecular Structure Corporation & Rigaku (2000). TEXSAN. MSC,
The Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan.
 
WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.
 
X-AREA, X-RED, X-RED32, X-SHAPE:  Stoe & Cie (2002). Program name(s).
Stoe & Cie GmbH, Darmstadt, Germany.
 
XCAD4: Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.
 
XSCANS: Siemens (1994). XSCANS. Siemens Analytical X-ray Instruments Inc.,
Madison, Wisconsin, USA.
;
#  List of references should be in alphabetical sequence with one blank
#  line between each reference.  See Notes for Authors for full
#  specifications as to how references should be presented.
#  Scattering-factor references are not needed here
# -----------------------------------------------------------------------------
_publ_section_figure_captions
; ?
;
#  Replace the '?" character with e.g.
#  "Fig. 1.  A view of (1).  Displacement ellipsoids are drawn at the 30%
#   probability level."
# -----------------------------------------------------------------------------
 
_publ_section_table_legends
; ?
;
#  Replace the '?" character with e.g.
#   "Table 1.  Selected geometric parameters (\%A, \%) for compound (1)."
#
#   "Table 2.  Hydrogen-bond parameters (\%A, \%) for compound (1)."
#
# -----------------------------------------------------------------------------
 
 
_publ_section_exptl_prep
; ?
;
# Replace the ? character with concise details including reagent quantities
# and reaction conditions of compound preparation. A reference may suffice,
# but do give sufficient brief details if the method is unpublished or
# deviates from a published method. Also give the crystallisation procedure
# and solvent(s).  This is a good place to give any physical details such as
# analytical and supportive spectroscopic data, and melting point if known.
# Long lists of spectroscopic data should not be given here but should be
# placed in the _exptl_special_details section of the CIF.
# -----------------------------------------------------------------------------
 
_publ_section_exptl_refinement
; ?
;
# Replace the ? character with concise details of any UNUSUAL aspects of the
# data collection and structure analysis.
# If H atoms were not treated as "constrained", details of how they were
# allowed for and range of refined  X-H distances MUST be given here. For
# constrained X-H distances, report the ranges of the various X-H dimensions
# and treatment of U(H).
# Routine statements about data collection and processing, structure
# solution methods or anisotropic refinement should NOT be given here
# (this information is generated automatically from other details in the
# CIF).
# Note that if RESTRAINTS are used in the refinement,  concise details
# of what these were should either be given here or in the
# _refinement_special
#
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#
 
data_ls355_4th_100k_c2om_1bar
 
_audit_creation_date                    2015-01-06T22:18:29-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
 
#==============================================================================
 
# CHEMICAL DATA
 
_chemical_name_systematic
;
 Lithium Tin Sulfide
;
_chemical_formula_sum                   'Li5.05 S12 Sn4.74'
_chemical_formula_weight                982.52
 
#==============================================================================
 
# CRYSTAL DATA
 
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          C2/m
_symmetry_space_group_name_Hall         '-C 2y'
_symmetry_Int_Tables_number             12  
_cell_length_a                          19.217(7)
_cell_length_b                          3.6996(14)
_cell_length_c                          6.529(2)
_cell_angle_alpha                       90
_cell_angle_beta                        109.056(4)
_cell_angle_gamma                       90
_cell_volume                            438.8(3)
_cell_formula_units_Z                   1
_cell_measurement_temperature           100(2)
_exptl_crystal_description              'Hexagonal Plate'
_exptl_crystal_colour                   'Red Orange'
_exptl_crystal_density_diffrn           3.718
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    444
_exptl_absorpt_coefficient_mu           8.03 
 
#==============================================================================
 
# EXPERIMENTAL DATA
 
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature             100(2)
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_monochromator         graphite
_diffrn_reflns_number                   2384
_diffrn_reflns_av_R_equivalents         0.0328
_diffrn_reflns_av_unetI/netI            0.0206
_diffrn_reflns_theta_min                2.24
_diffrn_reflns_theta_max                28.12
_diffrn_reflns_theta_full               28.12
_diffrn_measured_fraction_theta_max
                                        0.989
_diffrn_measured_fraction_theta_full
                                        0.989
_diffrn_reflns_limit_h_min              -24
_diffrn_reflns_limit_h_max              24
_diffrn_reflns_limit_k_min              -4
_diffrn_reflns_limit_k_max              4
_diffrn_reflns_limit_l_min              -8
_diffrn_reflns_limit_l_max              8
 
#==============================================================================
 
# STRUCTURE SOLUTION
 
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens          none
 
#==============================================================================
 
# REFINEMENT DATA
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total                    592
_reflns_number_gt                       434
_reflns_threshold_expression            >2sigma(I)
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.041
_refine_ls_R_factor_gt                  0.0241
_refine_ls_wR_factor_ref                0.0664
_refine_ls_goodness_of_fit_ref          1.025
_refine_ls_restrained_S_all             1.025
_refine_ls_number_reflns                592
_refine_ls_number_parameters            42
_refine_ls_number_restraints            0
_refine_ls_hydrogen_treatment           undef
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0363P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_diff_density_max                1.244
_refine_diff_density_min                -0.964
_refine_diff_density_rms                0.176
_refine_ls_extinction_method            none
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_computing_structure_solution           'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'
 
#==============================================================================
 
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
Sn1 0 0.5 0 0.0059(3) Uani d SP 0.625(4) . . Sn
Li1A 0 0.5 0 0.0059(3) Uani d SP 0.375(4) . . Li
Sn2 0.16471(2) 0 0.99600(7) 0.00756(17) Uani d SP 0.872(5) . . Sn
Li2A 0.16471(2) 0 0.99600(7) 0.00756(17) Uani d SP 0.128(5) . . Li
S3 0.91344(7) 0.5 0.2420(2) 0.0130(5) Uani d S 1 . . S
S4 0.08395(8) 0 0.2351(2) 0.0142(4) Uani d S 1 . . S
S5 0.25193(8) 0 0.7669(2) 0.0096(4) Uani d S 1 . . S
Li3 0.8360(9) 0.5 0.502(3) 0.019(6) Uani d SP 0.58(6) . . Li
Li4 0 0 0.5 0.013 Uani d SP 0.30(5) . . Li
Li5 0.0391(18) 0.5 0.340(6) 0.013 Uani d SP 0.216(18) . . Li
 
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
Sn1 0.0033(4) 0.0050(4) 0.0095(5) 0 0.0022(3) 0
Li1A 0.0033(4) 0.0050(4) 0.0095(5) 0 0.0022(3) 0
Sn2 0.0061(2) 0.0053(2) 0.0126(3) 0 0.00492(16) 0
Li2A 0.0061(2) 0.0053(2) 0.0126(3) 0 0.00492(16) 0
S3 0.0128(8) 0.0106(7) 0.0147(8) 0 0.0034(6) 0
S4 0.0142(8) 0.0174(7) 0.0131(8) 0 0.0075(6) 0
S5 0.0102(7) 0.0093(7) 0.0117(8) 0 0.0067(5) 0
Li3 0.028(10) 0.010(9) 0.014(11) 0 0.003(7) 0
Li4 0.011 0.007 0.021 0 0.006 0
Li5 0.015 0.008 0.013 0 0.001 0
 
 
#==============================================================================
 
# MOLECULAR GEOMETRY
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
Sn1 Li5 5_565 2.10(4) ?
Sn1 Li5 . 2.10(4) ?
Sn1 S4 5 2.6008(12) ?
Sn1 S4 1_565 2.6008(12) ?
Sn1 S4 . 2.6008(12) ?
Sn1 S4 5_565 2.6008(12) ?
Sn1 S3 5_665 2.6418(15) ?
Sn1 S3 1_455 2.6418(15) ?
Sn2 S4 1_556 2.5355(16) ?
Sn2 S3 5_656 2.5628(11) ?
Sn2 S3 5_666 2.5628(11) ?
Sn2 S5 . 2.5852(16) ?
Sn2 S5 7_557 2.6009(13) ?
Sn2 S5 7_547 2.6009(13) ?
S3 Li5 1_655 2.29(3) ?
S3 Li2A 5_656 2.5628(11) ?
S3 Sn2 5_656 2.5628(11) ?
S3 Li2A 5_666 2.5628(11) ?
S3 Sn2 5_666 2.5628(11) ?
S3 Li5 5_666 2.58(4) ?
S3 Li3 . 2.598(16) ?
S3 Sn1 1_655 2.6419(15) ?
S3 Li1A 1_655 2.6419(15) ?
S3 Li4 1_665 2.6828(12) ?
S3 Li4 1_655 2.6828(12) ?
S4 Li5 1_545 2.239(19) ?
S4 Li5 . 2.239(19) ?
S4 Li2A 1_554 2.5355(16) ?
S4 Sn2 1_554 2.5355(16) ?
S4 Li1A 1_545 2.6008(12) ?
S4 Sn1 1_545 2.6008(12) ?
S4 Li3 5_666 2.648(12) ?
S4 Li3 5_656 2.648(12) ?
S4 Li4 . 2.7232(16) ?
S5 Li2A 7_557 2.6008(13) ?
S5 Sn2 7_557 2.6008(13) ?
S5 Sn2 7_547 2.6008(13) ?
S5 Li2A 7_547 2.6008(13) ?
S5 Li3 5_656 2.724(12) ?
S5 Li3 5_666 2.724(12) ?
S5 Li3 3_445 2.724(16) ?
Li3 Li5 5_666 2.28(4) ?
Li3 S4 5_666 2.648(12) ?
Li3 S4 5_656 2.648(12) ?
Li3 S5 5_656 2.724(12) ?
Li3 S5 5_666 2.724(12) ?
Li3 S5 3 2.725(16) ?
Li4 Li5 . 2.37(2) ?
Li4 Li5 5_566 2.37(2) ?
Li4 Li5 1_545 2.37(2) ?
Li4 Li5 5_556 2.37(2) ?
Li4 S3 1_445 2.6828(12) ?
Li4 S3 5_666 2.6828(12) ?
Li4 S3 1_455 2.6828(12) ?
Li4 S3 5_656 2.6828(12) ?
Li4 S4 5_556 2.7232(16) ?
Li5 S4 1_565 2.239(19) ?
Li5 Li3 5_666 2.28(4) ?
Li5 S3 1_455 2.29(3) ?
Li5 Li4 1_565 2.37(2) ?
Li5 S3 5_666 2.58(4) ?
Li5 Li5 5_566 2.95(7) ?
 
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
Li5 Sn1 Li5 179.998(3) 5_565 . ?
Li5 Sn1 S4 55.7(5) 5_565 5 ?
Li5 Sn1 S4 124.3(5) . 5 ?
Li5 Sn1 S4 124.3(5) 5_565 1_565 ?
Li5 Sn1 S4 55.7(5) . 1_565 ?
S4 Sn1 S4 180.00(7) 5 1_565 ?
Li5 Sn1 S4 124.3(5) 5_565 . ?
Li5 Sn1 S4 55.7(5) . . ?
S4 Sn1 S4 89.33(5) 5 . ?
S4 Sn1 S4 90.67(5) 1_565 . ?
Li5 Sn1 S4 55.7(5) 5_565 5_565 ?
Li5 Sn1 S4 124.3(5) . 5_565 ?
S4 Sn1 S4 90.67(5) 5 5_565 ?
S4 Sn1 S4 89.33(5) 1_565 5_565 ?
S4 Sn1 S4 180 . 5_565 ?
Li5 Sn1 S3 56.3(9) 5_565 5_665 ?
Li5 Sn1 S3 123.7(9) . 5_665 ?
S4 Sn1 S3 92.14(4) 5 5_665 ?
S4 Sn1 S3 87.86(4) 1_565 5_665 ?
S4 Sn1 S3 87.86(4) . 5_665 ?
S4 Sn1 S3 92.14(4) 5_565 5_665 ?
Li5 Sn1 S3 123.7(9) 5_565 1_455 ?
Li5 Sn1 S3 56.3(9) . 1_455 ?
S4 Sn1 S3 87.86(4) 5 1_455 ?
S4 Sn1 S3 92.14(4) 1_565 1_455 ?
S4 Sn1 S3 92.14(4) . 1_455 ?
S4 Sn1 S3 87.86(4) 5_565 1_455 ?
S3 Sn1 S3 180.00(3) 5_665 1_455 ?
S4 Sn2 S3 91.03(4) 1_556 5_656 ?
S4 Sn2 S3 91.03(4) 1_556 5_666 ?
S3 Sn2 S3 92.41(5) 5_656 5_666 ?
S4 Sn2 S5 177.56(5) 1_556 . ?
S3 Sn2 S5 90.66(4) 5_656 . ?
S3 Sn2 S5 90.66(4) 5_666 . ?
S4 Sn2 S5 90.88(5) 1_556 7_557 ?
S3 Sn2 S5 177.90(4) 5_656 7_557 ?
S3 Sn2 S5 88.43(4) 5_666 7_557 ?
S5 Sn2 S5 87.40(5) . 7_557 ?
S4 Sn2 S5 90.88(5) 1_556 7_547 ?
S3 Sn2 S5 88.43(4) 5_656 7_547 ?
S3 Sn2 S5 177.90(4) 5_666 7_547 ?
S5 Sn2 S5 87.40(4) . 7_547 ?
S5 Sn2 S5 90.67(6) 7_557 7_547 ?
Li5 S3 Li2A 121.7(5) 1_655 5_656 ?
Li5 S3 Sn2 121.7(5) 1_655 5_656 ?
Li2A S3 Sn2 0.00(3) 5_656 5_656 ?
Li5 S3 Li2A 121.7(5) 1_655 5_666 ?
Li2A S3 Li2A 92.41(5) 5_656 5_666 ?
Sn2 S3 Li2A 92.41(5) 5_656 5_666 ?
Li5 S3 Sn2 121.7(5) 1_655 5_666 ?
Li2A S3 Sn2 92.41(5) 5_656 5_666 ?
Sn2 S3 Sn2 92.41(5) 5_656 5_666 ?
Li2A S3 Sn2 0.000(17) 5_666 5_666 ?
Li5 S3 Li5 74.3(13) 1_655 5_666 ?
Li2A S3 Li5 125.2(3) 5_656 5_666 ?
Sn2 S3 Li5 125.2(3) 5_656 5_666 ?
Li2A S3 Li5 125.2(3) 5_666 5_666 ?
Sn2 S3 Li5 125.2(3) 5_666 5_666 ?
Li5 S3 Li3 126.6(10) 1_655 . ?
Li2A S3 Li3 92.8(3) 5_656 . ?
Sn2 S3 Li3 92.8(3) 5_656 . ?
Li2A S3 Li3 92.8(3) 5_666 . ?
Sn2 S3 Li3 92.8(3) 5_666 . ?
Li5 S3 Li3 52.3(8) 5_666 . ?
Li5 S3 Sn1 49.7(9) 1_655 1_655 ?
Li2A S3 Sn1 89.78(5) 5_656 1_655 ?
Sn2 S3 Sn1 89.78(5) 5_656 1_655 ?
Li2A S3 Sn1 89.78(5) 5_666 1_655 ?
Sn2 S3 Sn1 89.78(5) 5_666 1_655 ?
Li5 S3 Sn1 124.0(7) 5_666 1_655 ?
Li3 S3 Sn1 176.3(4) . 1_655 ?
Li5 S3 Li1A 49.7(9) 1_655 1_655 ?
Li2A S3 Li1A 89.78(5) 5_656 1_655 ?
Sn2 S3 Li1A 89.78(5) 5_656 1_655 ?
Li2A S3 Li1A 89.78(5) 5_666 1_655 ?
Sn2 S3 Li1A 89.78(5) 5_666 1_655 ?
Li5 S3 Li1A 124.0(7) 5_666 1_655 ?
Li3 S3 Li1A 176.3(4) . 1_655 ?
Sn1 S3 Li1A 0 1_655 1_655 ?
Li5 S3 Li4 56.2(5) 1_655 1_665 ?
Li2A S3 Li4 177.32(4) 5_656 1_665 ?
Sn2 S3 Li4 177.32(4) 5_656 1_665 ?
Li2A S3 Li4 90.20(3) 5_666 1_665 ?
Sn2 S3 Li4 90.20(3) 5_666 1_665 ?
Li5 S3 Li4 53.4(4) 5_666 1_665 ?
Li3 S3 Li4 87.7(3) . 1_665 ?
Sn1 S3 Li4 89.61(4) 1_655 1_665 ?
Li1A S3 Li4 89.61(4) 1_655 1_665 ?
Li5 S3 Li4 56.2(5) 1_655 1_655 ?
Li2A S3 Li4 90.20(3) 5_656 1_655 ?
Sn2 S3 Li4 90.20(3) 5_656 1_655 ?
Li2A S3 Li4 177.32(4) 5_666 1_655 ?
Sn2 S3 Li4 177.32(4) 5_666 1_655 ?
Li5 S3 Li4 53.4(4) 5_666 1_655 ?
Li3 S3 Li4 87.7(3) . 1_655 ?
Sn1 S3 Li4 89.61(4) 1_655 1_655 ?
Li1A S3 Li4 89.61(4) 1_655 1_655 ?
Li4 S3 Li4 87.18(5) 1_665 1_655 ?
Li5 S4 Li5 111.4(14) 1_545 . ?
Li5 S4 Li2A 124.2(7) 1_545 1_554 ?
Li5 S4 Li2A 124.2(7) . 1_554 ?
Li5 S4 Sn2 124.2(7) 1_545 1_554 ?
Li5 S4 Sn2 124.2(7) . 1_554 ?
Li2A S4 Sn2 0.000(12) 1_554 1_554 ?
Li5 S4 Li1A 50.6(9) 1_545 1_545 ?
Li5 S4 Li1A 122.8(8) . 1_545 ?
Li2A S4 Li1A 91.32(5) 1_554 1_545 ?
Sn2 S4 Li1A 91.32(5) 1_554 1_545 ?
Li5 S4 Sn1 50.6(9) 1_545 1_545 ?
Li5 S4 Sn1 122.8(8) . 1_545 ?
Li2A S4 Sn1 91.32(5) 1_554 1_545 ?
Sn2 S4 Sn1 91.32(5) 1_554 1_545 ?
Li1A S4 Sn1 0 1_545 1_545 ?
Li5 S4 Sn1 122.8(8) 1_545 . ?
Li5 S4 Sn1 50.6(9) . . ?
Li2A S4 Sn1 91.32(5) 1_554 . ?
Sn2 S4 Sn1 91.32(5) 1_554 . ?
Li1A S4 Sn1 90.67(5) 1_545 . ?
Sn1 S4 Sn1 90.67(5) 1_545 . ?
Li5 S4 Li3 125.4(9) 1_545 5_666 ?
Li5 S4 Li3 54.9(9) . 5_666 ?
Li2A S4 Li3 93.2(4) 1_554 5_666 ?
Sn2 S4 Li3 93.2(4) 1_554 5_666 ?
Li1A S4 Li3 175.4(3) 1_545 5_666 ?
Sn1 S4 Li3 175.4(3) 1_545 5_666 ?
Sn1 S4 Li3 90.2(3) . 5_666 ?
Li5 S4 Li3 54.9(9) 1_545 5_656 ?
Li5 S4 Li3 125.4(9) . 5_656 ?
Li2A S4 Li3 93.2(4) 1_554 5_656 ?
Sn2 S4 Li3 93.2(4) 1_554 5_656 ?
Li1A S4 Li3 90.2(3) 1_545 5_656 ?
Sn1 S4 Li3 90.2(3) 1_545 5_656 ?
Sn1 S4 Li3 175.4(3) . 5_656 ?
Li3 S4 Li3 88.6(5) 5_666 5_656 ?
Li5 S4 Li4 55.9(7) 1_545 . ?
Li5 S4 Li4 55.9(7) . . ?
Li2A S4 Li4 178.70(6) 1_554 . ?
Sn2 S4 Li4 178.70(6) 1_554 . ?
Li1A S4 Li4 89.59(4) 1_545 . ?
Sn1 S4 Li4 89.59(4) 1_545 . ?
Sn1 S4 Li4 89.59(4) . . ?
Li3 S4 Li4 85.9(4) 5_666 . ?
Li3 S4 Li4 85.9(3) 5_656 . ?
Sn2 S5 Li2A 92.60(4) . 7_557 ?
Sn2 S5 Sn2 92.60(4) . 7_557 ?
Li2A S5 Sn2 0 7_557 7_557 ?
Sn2 S5 Sn2 92.60(4) . 7_547 ?
Li2A S5 Sn2 90.67(6) 7_557 7_547 ?
Sn2 S5 Sn2 90.67(6) 7_557 7_547 ?
Sn2 S5 Li2A 92.60(4) . 7_547 ?
Li2A S5 Li2A 90.67(6) 7_557 7_547 ?
Sn2 S5 Li2A 90.67(6) 7_557 7_547 ?
Sn2 S5 Li2A 0.000(19) 7_547 7_547 ?
Sn2 S5 Li3 89.4(3) . 5_656 ?
Li2A S5 Li3 176.7(3) 7_557 5_656 ?
Sn2 S5 Li3 176.7(3) 7_557 5_656 ?
Sn2 S5 Li3 91.9(2) 7_547 5_656 ?
Li2A S5 Li3 91.9(2) 7_547 5_656 ?
Sn2 S5 Li3 89.4(3) . 5_666 ?
Li2A S5 Li3 91.9(2) 7_557 5_666 ?
Sn2 S5 Li3 91.9(2) 7_557 5_666 ?
Sn2 S5 Li3 176.7(3) 7_547 5_666 ?
Li2A S5 Li3 176.7(3) 7_547 5_666 ?
Li3 S5 Li3 85.5(5) 5_656 5_666 ?
Sn2 S5 Li3 176.3(3) . 3_445 ?
Li2A S5 Li3 90.0(2) 7_557 3_445 ?
Sn2 S5 Li3 90.0(2) 7_557 3_445 ?
Sn2 S5 Li3 90.0(2) 7_547 3_445 ?
Li2A S5 Li3 90.0(2) 7_547 3_445 ?
Li3 S5 Li3 87.8(5) 5_656 3_445 ?
Li3 S5 Li3 87.8(5) 5_666 3_445 ?
Li5 Li3 S3 63.5(10) 5_666 . ?
Li5 Li3 S4 53.4(5) 5_666 5_666 ?
S3 Li3 S4 95.0(5) . 5_666 ?
Li5 Li3 S4 53.4(5) 5_666 5_656 ?
S3 Li3 S4 95.0(5) . 5_656 ?
S4 Li3 S4 88.6(5) 5_666 5_656 ?
Li5 Li3 S5 129.1(6) 5_666 5_656 ?
S3 Li3 S5 86.9(4) . 5_656 ?
S4 Li3 S5 177.4(7) 5_666 5_656 ?
S4 Li3 S5 92.88(5) 5_656 5_656 ?
Li5 Li3 S5 129.1(6) 5_666 5_666 ?
S3 Li3 S5 86.9(4) . 5_666 ?
S4 Li3 S5 92.88(5) 5_666 5_666 ?
S4 Li3 S5 177.4(7) 5_656 5_666 ?
S5 Li3 S5 85.5(5) 5_656 5_666 ?
Li5 Li3 S5 117.8(11) 5_666 3 ?
S3 Li3 S5 178.7(7) . 3 ?
S4 Li3 S5 85.9(4) 5_666 3 ?
S4 Li3 S5 85.9(4) 5_656 3 ?
S5 Li3 S5 92.2(5) 5_656 3 ?
S5 Li3 S5 92.2(5) 5_666 3 ?
Li5 Li4 Li5 77.1(13) . 5_566 ?
Li5 Li4 Li5 102.9(13) . 1_545 ?
Li5 Li4 Li5 180.0000(10) 5_566 1_545 ?
Li5 Li4 Li5 179.999(2) . 5_556 ?
Li5 Li4 Li5 102.9(13) 5_566 5_556 ?
Li5 Li4 Li5 77.1(13) 1_545 5_556 ?
Li5 Li4 S3 118.8(8) . 1_445 ?
Li5 Li4 S3 126.6(8) 5_566 1_445 ?
Li5 Li4 S3 53.4(8) 1_545 1_445 ?
Li5 Li4 S3 61.2(8) 5_556 1_445 ?
Li5 Li4 S3 61.2(8) . 5_666 ?
Li5 Li4 S3 53.4(8) 5_566 5_666 ?
Li5 Li4 S3 126.6(8) 1_545 5_666 ?
Li5 Li4 S3 118.8(8) 5_556 5_666 ?
S3 Li4 S3 180.00(9) 1_445 5_666 ?
Li5 Li4 S3 53.4(8) . 1_455 ?
Li5 Li4 S3 61.2(8) 5_566 1_455 ?
Li5 Li4 S3 118.8(8) 1_545 1_455 ?
Li5 Li4 S3 126.6(8) 5_556 1_455 ?
S3 Li4 S3 87.18(5) 1_445 1_455 ?
S3 Li4 S3 92.82(5) 5_666 1_455 ?
Li5 Li4 S3 126.6(8) . 5_656 ?
Li5 Li4 S3 118.8(8) 5_566 5_656 ?
Li5 Li4 S3 61.2(8) 1_545 5_656 ?
Li5 Li4 S3 53.4(8) 5_556 5_656 ?
S3 Li4 S3 92.82(5) 1_445 5_656 ?
S3 Li4 S3 87.18(5) 5_666 5_656 ?
S3 Li4 S3 180 1_455 5_656 ?
Li5 Li4 S4 128.4(6) . 5_556 ?
Li5 Li4 S4 51.6(6) 5_566 5_556 ?
Li5 Li4 S4 128.4(6) 1_545 5_556 ?
Li5 Li4 S4 51.6(6) 5_556 5_556 ?
S3 Li4 S4 91.40(4) 1_445 5_556 ?
S3 Li4 S4 88.60(4) 5_666 5_556 ?
S3 Li4 S4 91.40(4) 1_455 5_556 ?
S3 Li4 S4 88.60(4) 5_656 5_556 ?
Li5 Li4 S4 51.6(6) . . ?
Li5 Li4 S4 128.4(6) 5_566 . ?
Li5 Li4 S4 51.6(6) 1_545 . ?
Li5 Li4 S4 128.4(6) 5_556 . ?
S3 Li4 S4 88.60(4) 1_445 . ?
S3 Li4 S4 91.40(4) 5_666 . ?
S3 Li4 S4 88.60(4) 1_455 . ?
S3 Li4 S4 91.40(4) 5_656 . ?
S4 Li4 S4 180 5_556 . ?
Sn1 Li5 S4 73.6(9) . 1_565 ?
Sn1 Li5 S4 73.6(9) . . ?
S4 Li5 S4 111.4(14) 1_565 . ?
Sn1 Li5 Li3 116.1(16) . 5_666 ?
S4 Li5 Li3 71.7(9) 1_565 5_666 ?
S4 Li5 Li3 71.7(9) . 5_666 ?
Sn1 Li5 S3 74.0(11) . 1_455 ?
S4 Li5 S3 113.1(10) 1_565 1_455 ?
S4 Li5 S3 113.1(10) . 1_455 ?
Li3 Li5 S3 169.9(18) 5_666 1_455 ?
Sn1 Li5 Li4 114.4(10) . 1_565 ?
S4 Li5 Li4 72.45(12) 1_565 1_565 ?
S4 Li5 Li4 172.0(17) . 1_565 ?
Li3 Li5 Li4 103.8(11) 5_666 1_565 ?
S3 Li5 Li4 70.4(8) 1_455 1_565 ?
Sn1 Li5 Li4 114.4(10) . . ?
S4 Li5 Li4 172.0(17) 1_565 . ?
S4 Li5 Li4 72.45(12) . . ?
Li3 Li5 Li4 103.8(11) 5_666 . ?
S3 Li5 Li4 70.4(8) 1_455 . ?
Li4 Li5 Li4 102.9(13) 1_565 . ?
Sn1 Li5 S3 179.7(16) . 5_666 ?
S4 Li5 S3 106.5(10) 1_565 5_666 ?
S4 Li5 S3 106.5(10) . 5_666 ?
Li3 Li5 S3 64.2(10) 5_666 5_666 ?
S3 Li5 S3 105.7(13) 1_455 5_666 ?
Li4 Li5 S3 65.5(8) 1_565 5_666 ?
Li4 Li5 S3 65.5(8) . 5_666 ?
Sn1 Li5 Li5 131(2) . 5_566 ?
S4 Li5 Li5 123.5(8) 1_565 5_566 ?
S4 Li5 Li5 123.5(8) . 5_566 ?
Li3 Li5 Li5 112.5(19) 5_666 5_566 ?
S3 Li5 Li5 57.4(11) 1_455 5_566 ?
Li4 Li5 Li5 51.4(6) 1_565 5_566 ?
Li4 Li5 Li5 51.4(7) . 5_566 ?
S3 Li5 Li5 48.3(10) 5_666 5_566 ?
 
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./
 
# END of CIF
