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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/13/1511368.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_1511368
loop_
_publ_author_name
'Kuchinke, J.'
'Krebs, B.'
'Pruss, T.'
'Doech, M.'
'Lindemann, A.'
'Koester, C.'
_publ_section_title
;
 Li6-x Csx B10 Q18 (Q= S, Se; X<>1): New chalcogenoborates with polymeric
 layered anion networks
;
_journal_name_full
'Phosphorus, Sulfur, Silicon and Related Elements'
_journal_page_first              281
_journal_page_last               284
_journal_paper_doi               10.1080/10426500108546643
_journal_volume                  169
_journal_year                    2001
_chemical_formula_sum            'B10 Cs Li5 S18'
_chemical_name_systematic        'Cs Li5 (B10 S18)'
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.458
_cell_length_b                   9.458
_cell_length_c                   26.507
_cell_volume                     2371.151
_citation_journal_id_ASTM        PSSLEC
_cod_data_source_file            boron0-1_503.cif
_cod_data_source_block           B10Cs1Li5S18
_cod_original_formula_sum        'B10 Cs1 Li5 S18'
_cod_database_code               1511368
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/4,x+3/4,z+1/4
-x+1/2,-y,z+1/2
y+1/4,-x+1/4,z+3/4
x,-y,-z
y+1/4,x+3/4,-z+1/4
-x+1/2,y,-z+1/2
-y+1/4,-x+1/4,-z+3/4
-x,-y,-z
y-1/4,-x-3/4,-z-1/4
x-1/2,y,-z-1/2
-y-1/4,x-1/4,-z-3/4
-x,y,z
-y-1/4,-x-3/4,z-1/4
x-1/2,-y,z-1/2
y-1/4,x-1/4,z-3/4
x+1/2,y+1/2,z+1/2
-y+3/4,x+5/4,z+3/4
-x+1,-y+1/2,z+1
y+3/4,-x+3/4,z+5/4
x+1/2,-y+1/2,-z+1/2
y+3/4,x+5/4,-z+3/4
-x+1,y+1/2,-z+1
-y+3/4,-x+3/4,-z+5/4
-x+1/2,-y+1/2,-z+1/2
y+1/4,-x-1/4,-z+1/4
x,y+1/2,-z
-y+1/4,x+1/4,-z-1/4
-x+1/2,y+1/2,z+1/2
-y+1/4,-x-1/4,z+1/4
x,-y+1/2,z
y+1/4,x+1/4,z-1/4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
B1 B 0.1681 0.25 0.04624 1 0.0
B2 B 0.3363 0.4137 0.125 1 0.0
S3 S 0.5 0.08026 0.08137 1 0.0
S4 S 0.33318 0.25 -0.00122 1 0.0
S2 S 0.17047 0.08029 0.08613 1 0.0
Li1 Li 0 0.25 0.1499 0.71 0.0
Li2 Li 0.243 0 0 0.88 0.0
Cs1 Cs 0 0.25 -0.125 0.986 0.0
B3 B 0.5 0.25 0.0406 1 0.0
S1 S 0 0.25 0.00461 1 0.0
