#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:54:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180114 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/12/7101268.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_7101268
loop_
_publ_author_name
'Simon Clarke'
'Oliver J. Rutt'
'Gareth R. Williams'
_publ_section_title
;
Reversible lithium insertion and copper extrusion in
layered oxysulfides
;
_journal_issue                   27
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b605105g
_journal_year                    2006
_chemical_formula_sum            'Li3.62 Mn O2 S3 Sr2'
_chemical_formula_weight         383.45
_chemical_name_systematic        ' Strontium lithium manganese oxide sulfide'
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   4.05416(9)
_cell_length_b                   4.05416
_cell_length_c                   11.79624(34)
_cell_volume                     193.885(11)
_computing_structure_refinement  GSAS
_pd_block_id
2006-04-06T17:23|OJR161_2LI|Simon_Clarke|Overall
_pd_phase_name                   Sr2MnO2Li4.2S3
_pd_proc_ls_prof_R_factor        0.0301
_pd_proc_ls_prof_wR_factor       0.0170
_refine_ls_goodness_of_fit_all   1.35
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b605105g.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (69
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (402 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7101268
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,+x,+z
3 -x,-y,+z
4 +y,-x,+z
5 -x,+y,+z
6 -y,-x,+z
7 +x,-y,+z
8 +y,+x,+z
-1 -x,-y,-z
-2 +y,-x,-z
-3 +x,+y,-z
-4 -y,+x,-z
-5 +x,-y,-z
-6 +y,+x,-z
-7 -x,+y,-z
-8 -y,-x,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Mn MN1 0.0 0.0 0.0 1.0 Uani 0.01251 1
Sr SR2 0.5 0.5 0.14101(8) 1.0 Uani 0.00942 2
O O3 0.0 0.5 0.0 1.0 Uani 0.00964 2
S S4 0.5 0.5 0.5 1.0 Uani 0.01176 1
S S5 0.0 0.0 0.25738(20) 1.0 Uani 0.0129 2
Li LI6 0.0 0.5 0.38300(24) 0.904(7) Uani 0.02124 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
Mn 1.0
Sr 2.0
O_ 2.0
S_ 3.0
Li 3.616
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
SR2 MN1 SR2 75.411(12) 1_445 1_455 n
SR2 MN1 SR2 75.411(12) 1_445 1_545 n
SR2 MN1 SR2 119.751(27) 1_445 1_555 n
SR2 MN1 SR2 60.250(27) 1_445 -1_555 n
SR2 MN1 SR2 104.589(12) 1_445 -1_565 n
SR2 MN1 SR2 104.589(12) 1_445 -1_655 n
SR2 MN1 SR2 180.0 1_445 -1_665 n
SR2 MN1 O3 52.295(6) 1_445 1_545 n
SR2 MN1 O3 127.705(6) 1_445 1_555 n
SR2 MN1 O3 52.295(6) 1_445 2_555 n
SR2 MN1 O3 127.705(6) 1_445 2_655 n
SR2 MN1 SR2 119.751(27) 1_455 1_545 n
SR2 MN1 SR2 75.411(12) 1_455 1_555 n
SR2 MN1 SR2 104.589(12) 1_455 -1_555 n
SR2 MN1 SR2 60.250(27) 1_455 -1_565 n
SR2 MN1 SR2 180.0 1_455 -1_655 n
SR2 MN1 SR2 104.589(12) 1_455 -1_665 n
SR2 MN1 O3 127.705(6) 1_455 1_545 n
SR2 MN1 O3 52.295(6) 1_455 1_555 n
SR2 MN1 O3 52.295(6) 1_455 2_555 n
SR2 MN1 O3 127.705(6) 1_455 2_655 n
SR2 MN1 SR2 75.411(12) 1_545 1_555 n
SR2 MN1 SR2 104.589(12) 1_545 -1_555 n
SR2 MN1 SR2 180.0 1_545 -1_565 n
SR2 MN1 SR2 60.250(27) 1_545 -1_655 n
SR2 MN1 SR2 104.589(12) 1_545 -1_665 n
SR2 MN1 O3 52.295(6) 1_545 1_545 n
SR2 MN1 O3 127.705(6) 1_545 1_555 n
SR2 MN1 O3 127.705(6) 1_545 2_555 n
SR2 MN1 O3 52.295(6) 1_545 2_655 n
SR2 MN1 SR2 180.0 1_555 -1_555 n
SR2 MN1 SR2 104.589(12) 1_555 -1_565 n
SR2 MN1 SR2 104.589(12) 1_555 -1_655 n
SR2 MN1 SR2 60.250(27) 1_555 -1_665 n
SR2 MN1 O3 127.705(6) 1_555 1_545 n
SR2 MN1 O3 52.295(6) 1_555 1_555 n
SR2 MN1 O3 127.705(6) 1_555 2_555 n
SR2 MN1 O3 52.295(6) 1_555 2_655 n
SR2 MN1 SR2 75.411(12) -1_555 -1_565 n
SR2 MN1 SR2 75.411(12) -1_555 -1_655 n
SR2 MN1 SR2 119.751(27) -1_555 -1_665 n
SR2 MN1 O3 52.295(6) -1_555 1_545 n
SR2 MN1 O3 127.705(6) -1_555 1_555 n
SR2 MN1 O3 52.295(6) -1_555 2_555 n
SR2 MN1 O3 127.705(6) -1_555 2_655 n
SR2 MN1 SR2 119.751(27) -1_565 -1_655 n
SR2 MN1 SR2 75.411(12) -1_565 -1_665 n
SR2 MN1 O3 127.705(6) -1_565 1_545 n
SR2 MN1 O3 52.295(6) -1_565 1_555 n
SR2 MN1 O3 52.295(6) -1_565 2_555 n
SR2 MN1 O3 127.705(6) -1_565 2_655 n
SR2 MN1 SR2 75.411(12) -1_655 -1_665 n
SR2 MN1 O3 52.295(6) -1_655 1_545 n
SR2 MN1 O3 127.705(6) -1_655 1_555 n
SR2 MN1 O3 127.705(6) -1_655 2_555 n
SR2 MN1 O3 52.295(6) -1_655 2_655 n
SR2 MN1 O3 127.705(6) -1_665 1_545 n
SR2 MN1 O3 52.295(6) -1_665 1_555 n
SR2 MN1 O3 127.705(6) -1_665 2_555 n
SR2 MN1 O3 52.295(6) -1_665 2_655 n
O3 MN1 O3 180.0 1_545 1_555 n
O3 MN1 O3 90.0 1_545 2_555 n
O3 MN1 O3 90.0 1_545 2_655 n
O3 MN1 O3 90.0 1_555 2_555 n
O3 MN1 O3 90.0 1_555 2_655 n
O3 MN1 O3 180.0 2_555 2_655 n
MN1 SR2 MN1 75.411(12) 1_555 1_565 n
MN1 SR2 MN1 75.411(12) 1_555 1_655 n
MN1 SR2 MN1 119.751(27) 1_555 1_665 n
MN1 SR2 SR2 52.295(6) 1_555 1_455 n
MN1 SR2 SR2 52.295(6) 1_555 1_545 n
MN1 SR2 SR2 127.705(6) 1_555 1_565 n
MN1 SR2 SR2 127.705(6) 1_555 1_655 n
MN1 SR2 SR2 59.875(14) 1_555 -1_665 n
MN1 SR2 O3 37.705(6) 1_555 1_555 n
MN1 SR2 O3 98.883(23) 1_555 1_655 n
MN1 SR2 O3 37.705(6) 1_555 2_655 n
MN1 SR2 O3 98.883(23) 1_555 2_665 n
MN1 SR2 S5 55.71(4) 1_555 1_555 n
MN1 SR2 S5 102.518(17) 1_555 1_565 n
MN1 SR2 S5 102.518(17) 1_555 1_655 n
MN1 SR2 S5 175.46(5) 1_555 1_665 n
MN1 SR2 LI6 93.158(22) 1_555 1_555 n
MN1 SR2 LI6 139.757(15) 1_555 1_655 n
MN1 SR2 LI6 93.158(22) 1_555 2_655 n
MN1 SR2 LI6 139.757(15) 1_555 2_665 n
MN1 SR2 MN1 119.751(27) 1_565 1_655 n
MN1 SR2 MN1 75.411(12) 1_565 1_665 n
MN1 SR2 SR2 52.295(6) 1_565 1_455 n
MN1 SR2 SR2 127.705(6) 1_565 1_545 n
MN1 SR2 SR2 52.295(6) 1_565 1_565 n
MN1 SR2 SR2 127.705(6) 1_565 1_655 n
MN1 SR2 SR2 59.875(14) 1_565 -1_665 n
MN1 SR2 O3 37.705(6) 1_565 1_555 n
MN1 SR2 O3 98.883(23) 1_565 1_655 n
MN1 SR2 O3 98.883(23) 1_565 2_655 n
MN1 SR2 O3 37.705(6) 1_565 2_665 n
MN1 SR2 S5 102.518(17) 1_565 1_555 n
MN1 SR2 S5 55.71(4) 1_565 1_565 n
MN1 SR2 S5 175.46(5) 1_565 1_655 n
MN1 SR2 S5 102.518(17) 1_565 1_665 n
MN1 SR2 LI6 93.158(22) 1_565 1_555 n
MN1 SR2 LI6 139.757(15) 1_565 1_655 n
MN1 SR2 LI6 139.757(15) 1_565 2_655 n
MN1 SR2 LI6 93.158(22) 1_565 2_665 n
MN1 SR2 MN1 75.411(12) 1_655 1_665 n
MN1 SR2 SR2 127.705(6) 1_655 1_455 n
MN1 SR2 SR2 52.295(6) 1_655 1_545 n
MN1 SR2 SR2 127.705(6) 1_655 1_565 n
MN1 SR2 SR2 52.295(6) 1_655 1_655 n
MN1 SR2 SR2 59.875(14) 1_655 -1_665 n
MN1 SR2 O3 98.883(23) 1_655 1_555 n
MN1 SR2 O3 37.705(6) 1_655 1_655 n
MN1 SR2 O3 37.705(6) 1_655 2_655 n
MN1 SR2 O3 98.883(23) 1_655 2_665 n
MN1 SR2 S5 102.518(17) 1_655 1_555 n
MN1 SR2 S5 175.46(5) 1_655 1_565 n
MN1 SR2 S5 55.71(4) 1_655 1_655 n
MN1 SR2 S5 102.518(17) 1_655 1_665 n
MN1 SR2 LI6 139.757(15) 1_655 1_555 n
MN1 SR2 LI6 93.158(22) 1_655 1_655 n
MN1 SR2 LI6 93.158(22) 1_655 2_655 n
MN1 SR2 LI6 139.757(15) 1_655 2_665 n
MN1 SR2 SR2 127.705(6) 1_665 1_455 n
MN1 SR2 SR2 127.705(6) 1_665 1_545 n
MN1 SR2 SR2 52.295(6) 1_665 1_565 n
MN1 SR2 SR2 52.295(6) 1_665 1_655 n
MN1 SR2 SR2 59.875(14) 1_665 -1_665 n
MN1 SR2 O3 98.883(23) 1_665 1_555 n
MN1 SR2 O3 37.705(6) 1_665 1_655 n
MN1 SR2 O3 98.883(23) 1_665 2_655 n
MN1 SR2 O3 37.705(6) 1_665 2_665 n
MN1 SR2 S5 175.46(5) 1_665 1_555 n
MN1 SR2 S5 102.518(17) 1_665 1_565 n
MN1 SR2 S5 102.518(17) 1_665 1_655 n
MN1 SR2 S5 55.71(4) 1_665 1_665 n
MN1 SR2 LI6 139.757(15) 1_665 1_555 n
MN1 SR2 LI6 93.158(22) 1_665 1_655 n
MN1 SR2 LI6 139.757(15) 1_665 2_655 n
MN1 SR2 LI6 93.158(22) 1_665 2_665 n
SR2 SR2 SR2 90.0 1_455 1_545 n
SR2 SR2 SR2 90.0 1_455 1_565 n
SR2 SR2 SR2 180.0 1_455 1_655 n
SR2 SR2 SR2 90.0 1_455 -1_665 n
SR2 SR2 O3 39.373(15) 1_455 1_555 n
SR2 SR2 O3 140.627(15) 1_455 1_655 n
SR2 SR2 O3 90.0 1_455 2_655 n
SR2 SR2 O3 90.0 1_455 2_665 n
SR2 SR2 S5 50.375(16) 1_455 1_555 n
SR2 SR2 S5 50.375(16) 1_455 1_565 n
SR2 SR2 S5 129.625(16) 1_455 1_655 n
SR2 SR2 S5 129.625(16) 1_455 1_665 n
SR2 SR2 LI6 54.620(27) 1_455 1_555 n
SR2 SR2 LI6 125.380(27) 1_455 1_655 n
SR2 SR2 LI6 90.0 1_455 2_655 n
SR2 SR2 LI6 90.0 1_455 2_665 n
SR2 SR2 SR2 180.0 1_545 1_565 n
SR2 SR2 SR2 90.0 1_545 1_655 n
SR2 SR2 SR2 90.0 1_545 -1_665 n
SR2 SR2 O3 90.0 1_545 1_555 n
SR2 SR2 O3 90.0 1_545 1_655 n
SR2 SR2 O3 39.373(15) 1_545 2_655 n
SR2 SR2 O3 140.627(15) 1_545 2_665 n
SR2 SR2 S5 50.375(16) 1_545 1_555 n
SR2 SR2 S5 129.625(16) 1_545 1_565 n
SR2 SR2 S5 50.375(16) 1_545 1_655 n
SR2 SR2 S5 129.625(16) 1_545 1_665 n
SR2 SR2 LI6 90.0 1_545 1_555 n
SR2 SR2 LI6 90.0 1_545 1_655 n
SR2 SR2 LI6 54.620(27) 1_545 2_655 n
SR2 SR2 LI6 125.380(27) 1_545 2_665 n
SR2 SR2 SR2 90.0 1_565 1_655 n
SR2 SR2 SR2 90.0 1_565 -1_665 n
SR2 SR2 O3 90.0 1_565 1_555 n
SR2 SR2 O3 90.0 1_565 1_655 n
SR2 SR2 O3 140.627(15) 1_565 2_655 n
SR2 SR2 O3 39.373(15) 1_565 2_665 n
SR2 SR2 S5 129.625(16) 1_565 1_555 n
SR2 SR2 S5 50.375(16) 1_565 1_565 n
SR2 SR2 S5 129.625(16) 1_565 1_655 n
SR2 SR2 S5 50.375(16) 1_565 1_665 n
SR2 SR2 LI6 90.0 1_565 1_555 n
SR2 SR2 LI6 90.0 1_565 1_655 n
SR2 SR2 LI6 125.380(27) 1_565 2_655 n
SR2 SR2 LI6 54.620(27) 1_565 2_665 n
SR2 SR2 SR2 90.0 1_655 -1_665 n
SR2 SR2 O3 140.627(15) 1_655 1_555 n
SR2 SR2 O3 39.373(15) 1_655 1_655 n
SR2 SR2 O3 90.0 1_655 2_655 n
SR2 SR2 O3 90.0 1_655 2_665 n
SR2 SR2 S5 129.625(16) 1_655 1_555 n
SR2 SR2 S5 129.625(16) 1_655 1_565 n
SR2 SR2 S5 50.375(16) 1_655 1_655 n
SR2 SR2 S5 50.375(16) 1_655 1_665 n
SR2 SR2 LI6 125.380(27) 1_655 1_555 n
SR2 SR2 LI6 54.620(27) 1_655 1_655 n
SR2 SR2 LI6 90.0 1_655 2_655 n
SR2 SR2 LI6 90.0 1_655 2_665 n
SR2 SR2 O3 50.627(15) -1_665 1_555 n
SR2 SR2 O3 50.627(15) -1_665 1_655 n
SR2 SR2 O3 50.627(15) -1_665 2_655 n
SR2 SR2 O3 50.627(15) -1_665 2_665 n
SR2 SR2 S5 115.59(4) -1_665 1_555 n
SR2 SR2 S5 115.59(4) -1_665 1_565 n
SR2 SR2 S5 115.59(4) -1_665 1_655 n
SR2 SR2 S5 115.59(4) -1_665 1_665 n
SR2 SR2 LI6 144.620(27) -1_665 1_555 n
SR2 SR2 LI6 144.620(27) -1_665 1_655 n
SR2 SR2 LI6 144.620(27) -1_665 2_655 n
SR2 SR2 LI6 144.620(27) -1_665 2_665 n
O3 SR2 O3 101.255(31) 1_555 1_655 n
O3 SR2 O3 66.271(16) 1_555 2_655 n
O3 SR2 O3 66.271(16) 1_555 2_665 n
O3 SR2 S5 77.347(31) 1_555 1_555 n
O3 SR2 S5 77.347(31) 1_555 1_565 n
O3 SR2 S5 140.083(21) 1_555 1_655 n
O3 SR2 S5 140.083(21) 1_555 1_665 n
O3 SR2 LI6 93.993(28) 1_555 1_555 n
O3 SR2 LI6 164.752(34) 1_555 1_655 n
O3 SR2 LI6 121.146(14) 1_555 2_655 n
O3 SR2 LI6 121.146(14) 1_555 2_665 n
O3 SR2 O3 66.271(16) 1_655 2_655 n
O3 SR2 O3 66.271(16) 1_655 2_665 n
O3 SR2 S5 140.083(21) 1_655 1_555 n
O3 SR2 S5 140.083(21) 1_655 1_565 n
O3 SR2 S5 77.347(31) 1_655 1_655 n
O3 SR2 S5 77.347(31) 1_655 1_665 n
O3 SR2 LI6 164.752(34) 1_655 1_555 n
O3 SR2 LI6 93.993(28) 1_655 1_655 n
O3 SR2 LI6 121.146(14) 1_655 2_655 n
O3 SR2 LI6 121.146(14) 1_655 2_665 n
O3 SR2 O3 101.255(31) 2_655 2_665 n
O3 SR2 S5 77.347(31) 2_655 1_555 n
O3 SR2 S5 140.083(21) 2_655 1_565 n
O3 SR2 S5 77.347(31) 2_655 1_655 n
O3 SR2 S5 140.083(21) 2_655 1_665 n
O3 SR2 LI6 121.146(14) 2_655 1_555 n
O3 SR2 LI6 121.146(14) 2_655 1_655 n
O3 SR2 LI6 93.993(28) 2_655 2_655 n
O3 SR2 LI6 164.752(34) 2_655 2_665 n
O3 SR2 S5 140.083(21) 2_665 1_555 n
O3 SR2 S5 77.347(31) 2_665 1_565 n
O3 SR2 S5 140.083(21) 2_665 1_655 n
O3 SR2 S5 77.347(31) 2_665 1_665 n
O3 SR2 LI6 121.146(14) 2_665 1_555 n
O3 SR2 LI6 121.146(14) 2_665 1_655 n
O3 SR2 LI6 164.752(34) 2_665 2_655 n
O3 SR2 LI6 93.993(28) 2_665 2_665 n
S5 SR2 S5 79.250(31) 1_555 1_565 n
S5 SR2 S5 79.250(31) 1_555 1_655 n
S5 SR2 S5 128.83(8) 1_555 1_665 n
S5 SR2 LI6 43.831(29) 1_555 1_555 n
S5 SR2 LI6 90.98(5) 1_555 1_655 n
S5 SR2 LI6 43.831(29) 1_555 2_655 n
S5 SR2 LI6 90.98(5) 1_555 2_665 n
S5 SR2 S5 128.83(8) 1_565 1_655 n
S5 SR2 S5 79.250(31) 1_565 1_665 n
S5 SR2 LI6 43.831(29) 1_565 1_555 n
S5 SR2 LI6 90.98(5) 1_565 1_655 n
S5 SR2 LI6 90.98(5) 1_565 2_655 n
S5 SR2 LI6 43.831(29) 1_565 2_665 n
S5 SR2 S5 79.250(31) 1_655 1_665 n
S5 SR2 LI6 90.98(5) 1_655 1_555 n
S5 SR2 LI6 43.831(29) 1_655 1_655 n
S5 SR2 LI6 43.831(29) 1_655 2_655 n
S5 SR2 LI6 90.98(5) 1_655 2_665 n
S5 SR2 LI6 90.98(5) 1_665 1_555 n
S5 SR2 LI6 43.831(29) 1_665 1_655 n
S5 SR2 LI6 90.98(5) 1_665 2_655 n
S5 SR2 LI6 43.831(29) 1_665 2_665 n
LI6 SR2 LI6 70.76(5) 1_555 1_655 n
LI6 SR2 LI6 48.335(34) 1_555 2_655 n
LI6 SR2 LI6 48.335(34) 1_555 2_665 n
LI6 SR2 LI6 48.335(34) 1_655 2_655 n
LI6 SR2 LI6 48.335(34) 1_655 2_665 n
LI6 SR2 LI6 70.76(5) 2_655 2_665 n
MN1 O3 MN1 180.0 1_555 1_565 n
MN1 O3 SR2 90.0 1_555 1_455 n
MN1 O3 SR2 90.0 1_555 1_555 n
MN1 O3 SR2 90.0 1_555 -1_565 n
MN1 O3 SR2 90.0 1_555 -1_665 n
MN1 O3 SR2 90.0 1_565 1_455 n
MN1 O3 SR2 90.0 1_565 1_555 n
MN1 O3 SR2 90.0 1_565 -1_565 n
MN1 O3 SR2 90.0 1_565 -1_665 n
SR2 O3 SR2 101.255(31) 1_455 1_555 n
SR2 O3 SR2 78.745(31) 1_455 -1_565 n
SR2 O3 SR2 179.9802 1_455 -1_665 n
SR2 O3 SR2 180.0 1_555 -1_565 n
SR2 O3 SR2 78.745(31) 1_555 -1_665 n
SR2 O3 SR2 101.255(31) -1_565 -1_665 n
LI6 S4 LI6 111.50(11) 1_555 1_655 n
LI6 S4 LI6 71.53(5) 1_555 2_655 n
LI6 S4 LI6 71.53(5) 1_555 2_665 n
LI6 S4 LI6 68.50(11) 1_555 -1_566 n
LI6 S4 LI6 180.0 1_555 -1_666 n
LI6 S4 LI6 108.47(5) 1_555 -2_556 n
LI6 S4 LI6 108.47(5) 1_555 -2_566 n
LI6 S4 LI6 71.53(5) 1_655 2_655 n
LI6 S4 LI6 71.53(5) 1_655 2_665 n
LI6 S4 LI6 180.0 1_655 -1_566 n
LI6 S4 LI6 68.50(11) 1_655 -1_666 n
LI6 S4 LI6 108.47(5) 1_655 -2_556 n
LI6 S4 LI6 108.47(5) 1_655 -2_566 n
LI6 S4 LI6 111.50(11) 2_655 2_665 n
LI6 S4 LI6 108.47(5) 2_655 -1_566 n
LI6 S4 LI6 108.47(5) 2_655 -1_666 n
LI6 S4 LI6 68.50(11) 2_655 -2_556 n
LI6 S4 LI6 180.0 2_655 -2_566 n
LI6 S4 LI6 108.47(5) 2_665 -1_566 n
LI6 S4 LI6 108.47(5) 2_665 -1_666 n
LI6 S4 LI6 180.0 2_665 -2_556 n
LI6 S4 LI6 68.50(11) 2_665 -2_566 n
LI6 S4 LI6 111.50(11) -1_566 -1_666 n
LI6 S4 LI6 71.53(5) -1_566 -2_556 n
LI6 S4 LI6 71.53(5) -1_566 -2_566 n
LI6 S4 LI6 71.53(5) -1_666 -2_556 n
LI6 S4 LI6 71.53(5) -1_666 -2_566 n
LI6 S4 LI6 111.50(11) -2_556 -2_566 n
SR2 S5 SR2 79.250(31) 1_445 1_455 n
SR2 S5 SR2 79.250(31) 1_445 1_545 n
SR2 S5 SR2 128.83(8) 1_445 1_555 n
SR2 S5 LI6 74.93(4) 1_445 1_545 n
SR2 S5 LI6 140.330(19) 1_445 1_555 n
SR2 S5 LI6 74.93(4) 1_445 2_555 n
SR2 S5 LI6 140.330(19) 1_445 2_655 n
SR2 S5 SR2 128.83(8) 1_455 1_545 n
SR2 S5 SR2 79.250(31) 1_455 1_555 n
SR2 S5 LI6 140.330(19) 1_455 1_545 n
SR2 S5 LI6 74.93(4) 1_455 1_555 n
SR2 S5 LI6 74.93(4) 1_455 2_555 n
SR2 S5 LI6 140.330(19) 1_455 2_655 n
SR2 S5 SR2 79.250(31) 1_545 1_555 n
SR2 S5 LI6 74.93(4) 1_545 1_545 n
SR2 S5 LI6 140.330(19) 1_545 1_555 n
SR2 S5 LI6 140.330(19) 1_545 2_555 n
SR2 S5 LI6 74.93(4) 1_545 2_655 n
SR2 S5 LI6 140.330(19) 1_555 1_545 n
SR2 S5 LI6 74.93(4) 1_555 1_555 n
SR2 S5 LI6 140.330(19) 1_555 2_555 n
SR2 S5 LI6 74.93(4) 1_555 2_655 n
LI6 S5 LI6 107.67(10) 1_545 1_555 n
LI6 S5 LI6 69.62(5) 1_545 2_555 n
LI6 S5 LI6 69.62(5) 1_545 2_655 n
LI6 S5 LI6 69.62(5) 1_555 2_555 n
LI6 S5 LI6 69.62(5) 1_555 2_655 n
LI6 S5 LI6 107.67(10) 2_555 2_655 n
SR2 LI6 SR2 70.76(5) 1_455 1_555 n
SR2 LI6 S4 88.870(30) 1_455 1_455 n
SR2 LI6 S4 159.63(8) 1_455 1_555 n
SR2 LI6 S5 61.24(5) 1_455 1_555 n
SR2 LI6 S5 61.24(5) 1_455 1_565 n
SR2 LI6 LI6 65.832(17) 1_455 2_555 n
SR2 LI6 LI6 65.832(17) 1_455 2_565 n
SR2 LI6 LI6 114.168(17) 1_455 2_655 n
SR2 LI6 LI6 114.168(17) 1_455 2_665 n
SR2 LI6 LI6 144.620(27) 1_455 -1_566 n
SR2 LI6 S4 159.63(8) 1_555 1_455 n
SR2 LI6 S4 88.870(30) 1_555 1_555 n
SR2 LI6 S5 61.24(5) 1_555 1_555 n
SR2 LI6 S5 61.24(5) 1_555 1_565 n
SR2 LI6 LI6 114.168(17) 1_555 2_555 n
SR2 LI6 LI6 114.168(17) 1_555 2_565 n
SR2 LI6 LI6 65.832(17) 1_555 2_655 n
SR2 LI6 LI6 65.832(17) 1_555 2_665 n
SR2 LI6 LI6 144.620(27) 1_555 -1_566 n
S4 LI6 S4 111.50(11) 1_455 1_555 n
S4 LI6 S5 109.398(22) 1_455 1_555 n
S4 LI6 S5 109.398(22) 1_455 1_565 n
S4 LI6 LI6 54.233(26) 1_455 2_555 n
S4 LI6 LI6 54.233(26) 1_455 2_565 n
S4 LI6 LI6 125.767(26) 1_455 2_655 n
S4 LI6 LI6 125.767(26) 1_455 2_665 n
S4 LI6 LI6 55.75(5) 1_455 -1_566 n
S4 LI6 S5 109.398(22) 1_555 1_555 n
S4 LI6 S5 109.398(22) 1_555 1_565 n
S4 LI6 LI6 125.767(26) 1_555 2_555 n
S4 LI6 LI6 125.767(26) 1_555 2_565 n
S4 LI6 LI6 54.233(26) 1_555 2_655 n
S4 LI6 LI6 54.233(26) 1_555 2_665 n
S4 LI6 LI6 55.75(5) 1_555 -1_566 n
S5 LI6 S5 107.67(10) 1_555 1_565 n
S5 LI6 LI6 55.191(27) 1_555 2_555 n
S5 LI6 LI6 124.809(27) 1_555 2_565 n
S5 LI6 LI6 55.191(27) 1_555 2_655 n
S5 LI6 LI6 124.809(27) 1_555 2_665 n
S5 LI6 LI6 126.17(5) 1_555 -1_566 n
S5 LI6 LI6 124.809(27) 1_565 2_555 n
S5 LI6 LI6 55.191(27) 1_565 2_565 n
S5 LI6 LI6 124.809(27) 1_565 2_655 n
S5 LI6 LI6 55.191(27) 1_565 2_665 n
S5 LI6 LI6 126.17(5) 1_565 -1_566 n
LI6 LI6 LI6 90.0 2_555 2_565 n
LI6 LI6 LI6 90.0 2_555 2_655 n
LI6 LI6 LI6 179.972 2_555 2_665 n
LI6 LI6 LI6 90.0 2_555 -1_566 n
LI6 LI6 LI6 180.0 2_565 2_655 n
LI6 LI6 LI6 90.0 2_565 2_665 n
LI6 LI6 LI6 90.0 2_565 -1_566 n
LI6 LI6 LI6 90.0 2_655 2_665 n
LI6 LI6 LI6 90.0 2_655 -1_566 n
LI6 LI6 LI6 90.0 2_665 -1_566 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
MN1 SR2 3.3144(5) 1_445 n
MN1 SR2 3.3144(5) 1_455 n
MN1 SR2 3.3144(5) 1_545 n
MN1 SR2 3.3144(5) 1_555 n
MN1 SR2 3.3144(5) -1_555 n
MN1 SR2 3.3144(5) -1_565 n
MN1 SR2 3.3144(5) -1_655 n
MN1 SR2 3.3144(5) -1_665 n
MN1 O3 2.02708(5) 1_545 n
MN1 O3 2.02708(5) 1_555 n
MN1 O3 2.02708(5) 2_555 n
MN1 O3 2.02708(5) 2_655 n
MN1 S5 3.0361(23) 1_555 n
MN1 S5 3.0361(23) -1_555 n
SR2 MN1 3.3144(5) 1_555 n
SR2 MN1 3.3144(5) 1_565 n
SR2 MN1 3.3144(5) 1_655 n
SR2 MN1 3.3144(5) 1_665 n
SR2 SR2 4.05416(9) 1_455 n
SR2 SR2 4.05416(9) 1_545 n
SR2 SR2 4.05416(9) 1_565 n
SR2 SR2 4.05416(9) 1_655 n
SR2 SR2 3.3269(18) -1_665 n
SR2 O3 2.6222(6) 1_555 n
SR2 O3 2.6222(6) 1_655 n
SR2 O3 2.6222(6) 2_655 n
SR2 O3 2.6222(6) 2_665 n
SR2 S5 3.1784(10) 1_555 n
SR2 S5 3.1784(10) 1_565 n
SR2 S5 3.1784(10) 1_655 n
SR2 S5 3.1784(10) 1_665 n
SR2 LI6 3.5010(23) 1_555 n
SR2 LI6 3.5010(23) 1_655 n
SR2 LI6 3.5010(23) 2_655 n
SR2 LI6 3.5010(23) 2_665 n
O3 MN1 2.02708(5) 1_555 n
O3 MN1 2.02708(5) 1_565 n
O3 SR2 2.6222(6) 1_455 n
O3 SR2 2.6222(6) 1_555 n
O3 SR2 2.6222(6) -1_565 n
O3 SR2 2.6222(6) -1_665 n
S4 LI6 2.4523(16) 1_555 n
S4 LI6 2.4523(16) 1_655 n
S4 LI6 2.4523(16) 2_655 n
S4 LI6 2.4523(16) 2_665 n
S4 LI6 2.4523(16) -1_566 n
S4 LI6 2.4523(16) -1_666 n
S4 LI6 2.4523(16) -2_556 n
S4 LI6 2.4523(16) -2_566 n
S5 MN1 3.0361(23) 1_555 n
S5 SR2 3.1784(10) 1_445 n
S5 SR2 3.1784(10) 1_455 n
S5 SR2 3.1784(10) 1_545 n
S5 SR2 3.1784(10) 1_555 n
S5 LI6 2.5110(17) 1_545 n
S5 LI6 2.5110(17) 1_555 n
S5 LI6 2.5110(17) 2_555 n
S5 LI6 2.5110(17) 2_655 n
LI6 SR2 3.5010(23) 1_455 n
LI6 SR2 3.5010(23) 1_555 n
LI6 S4 2.4523(16) 1_455 n
LI6 S4 2.4523(16) 1_555 n
LI6 S5 2.5110(17) 1_555 n
LI6 S5 2.5110(17) 1_565 n
LI6 LI6 2.86672(7) 2_555 n
LI6 LI6 2.86672(7) 2_565 n
LI6 LI6 2.86672(7) 2_655 n
LI6 LI6 2.86672(7) 2_665 n
LI6 LI6 2.760(6) -1_566 n
loop_
_pd_block_diffractogram_id
2006-04-06T17:23|OJR161_2LI_H_01|Simon_Clarke|POLARIS_35_degrees
2006-04-06T17:23|OJR161_2LI_H_02|Simon_Clarke|POLARIS_145_degrees
2006-04-06T17:23|OJR161_2LI_H_03|Simon_Clarke|POLARIS_90_degrees
loop_
_pd_phase_block_id
2006-04-06T17:23|OJR161_2LI_phase1|Simon_Clarke||
2006-04-06T17:23|OJR161_2LI_phase2|Simon_Clarke||
2006-04-06T17:23|OJR161_2LI_phase3|Simon_Clarke||
