# Electronic Supplementary Material (ESI) for Energy & Environmental Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_topas_cif_out
_database_code_depnum_ccdc_archive 'CCDC 1899384'
loop_
_audit_author_name
_audit_author_address
'Yanhang Ma'
;ShanghaiTech University
China
;
_audit_update_record             
;
2019-02-23 deposited with the CCDC.	2019-04-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SYMM001_topas_cif_out       
;
PROBLEM: _symmetry_cell_setting is missing
RESPONSE: monoclinic
;
# Added during the CSD deposition process: Saturday 23 February 2019 02:58 PM
# end Validation Reply Form

_chemical_name_mineral           Sr_SGU7_first20long
_cell_length_a                   23.428678
_cell_length_b                   29.971228
_cell_length_c                   12.30638
_cell_angle_alpha                90
_cell_angle_beta                 101.44152
_cell_angle_gamma                90
_cell_volume                     8469.647
_symmetry_space_group_name_H-M   C2/m
loop_
_symmetry_equiv_pos_as_xyz
1
'-x, -y, -z'
2
'-x, y, -z'
3
'x, -y, z'
4
'x, y, z'
5
'-x+1/2, -y+1/2, -z'
6
'-x+1/2, y+1/2, -z'
7
'x+1/2, -y+1/2, z'
8
'x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
V2 V 0 0.75 0.25 0.5 1 5.86149
V1 V 0 0.59315 0.24337 0.33785 1 5.86149
V3 V 0 0.55744 0.24449 -0.14051 1 5.86149
Si Si 0 0.55165 0.34478 -0.0325 1 0.86322
SI2 Si 0 0.62355 0.32942 0.19533 1 0.86322
SI3 Si 0 0.75581 0.33097 0.31823 1 0.86322
SI4 Si 0 0.87455 0.34093 0.24947 1 0.86322
SI5 Si 0 0.63093 0.39626 -0.41125 1 0.86322
SI6 Si 0 0.74445 0.357 0.5426 1 0.86322
SI7 Si 0 0.56374 0.34974 0.37664 1 0.86322
SI8 Si 0 0.56783 0.34254 -0.26243 1 0.86322
SI10 Si 0 1.12586 0.36467 0.32521 1 0.86322
SI11 Si 0 1.0684 0.34014 0.49952 1 0.86322
SI12 Si 0 1.06149 0.40998 0.12267 1 0.86322
SI13 Si 0 0.94788 0.36775 0.10421 1 0.86322
O1 O 0 0.72047 0.30718 0.55121 1 1.33482
O2 O 0 0.62008 0.36238 -0.31579 1 1.33482
O3 O 0 0.57005 0.3645 -0.14226 1 1.33482
O4 O 0 0.75524 0.36552 0.41863 1 1.33482
O5 O 0 0.69319 0.33171 0.23596 1 1.33482
O O 0 0.5 0.37423 0 1 1.33482
O6 O 0 0.99859 0.40251 0.15417 1 1.33482
O7 O 0 0.60341 0.18314 0.27411 1 1.33482
O8 O 0 1.1113 0.4024 0.23105 1 1.33482
O9 O 0 0.59269 0.36119 0.27186 1 1.33482
O10 O 0 0.92957 0.37509 -0.0278 1 1.33482
O11 O 0 0.90762 0.29139 0.52363 1 1.33482
O12 O 0 0.8058 0.34496 0.25078 1 1.33482
O13 O 0 0.663 0.24867 0.46027 1 1.33482
O14 O 0 0.6067 0.34595 0.06874 1 1.33482
O15 O 0 0.89203 0.37545 0.16077 1 1.33482
O16 O 0 1.09397 0.37656 0.42588 1 1.33482
O17 O 0 0.60181 0.27877 0.20418 1 1.33482
O18 O 0 0.53002 0.29402 -0.0549 1 1.33482
O19 O 0 0.49389 0.35371 0.34154 1 1.33482
O20 O 0 0.5812 0.29967 0.41798 1 1.33482
O22 O 0 0.5079 0.2438 0.2725 1 1.33482
O24 O 0 0.76859 0.28139 0.36784 1 1.33482
O25 O 0 0.80486 0.36287 0.62988 1 1.33482
O26 O 0 0.58698 0.38443 0.47492 1 1.33482
O27 O 0 1 0.34029 0.5 1 1.33482
O28 O 0 0.8892 0.29082 0.21608 1 1.33482
O29 O 0 1.06565 0.46012 0.078 1 1.33482
O30 O 0 0.57511 0.28926 -0.24956 1 1.33482
O31 O 0 0.61936 0.4466 -0.37549 1 1.33482
O32 O 0 0.9716 0.31767 0.12891 1 1.33482
O33 O 0 0.91141 0.35225 0.37108 1 1.33482
O36 O 0 0.69715 0.39192 0.57092 1 1.33482
SR1 Sr 0 0.84643 0.22744 0.35015 0.51316 7.99999
Na1 Na 0 0.84643 0.22744 0.35015 0.48684 11.51075
Na2 Na 0 0.5 0.2646 0.5 1 11.51075
SR8 Sr 0 0.43732 0.78752 0.92202 0.34752 7.99999
SR2 Sr 0 0 0.5 0 1 7.99999
SR3 Sr 0 0.57089 0.5 0.46511 1 7.99999
SR4 Sr 0 0.85014 0.5 0.82018 1 7.99999
SR5 Sr 0 0.31067 0.5 0.26409 1 7.99999
SR6 Sr 0 0.09766 0.5 0.57397 0.64201 7.99999
SR7 Sr 0 0.67505 0.5 0.1391 0.43162 7.99999
_chemical_name_systematic        Sr-SGU-7_refine
_exptl_crystal_colour            'light green'
_exptl_crystal_description       plate
_diffrn_ambient_temperature      298
_chemical_formula_moiety         'V20 Si96 O256 Sr25.18 Na7.785'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sgu-7b-A
_database_code_depnum_ccdc_archive 'CCDC 1899385'
loop_
_audit_author_name
_audit_author_address
'Yanhang Ma'
;ShanghaiTech University
China
;
_audit_update_record             
;
2019-02-23 deposited with the CCDC.	2019-04-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SYMM001_sgu-7b-A            
;
PROBLEM: _symmetry_cell_setting is missing
RESPONSE: monoclinic
;
# Added during the CSD deposition process: Saturday 23 February 2019 02:58 PM
# end Validation Reply Form

_audit_creation_method           'generated by CrystalMaker 2.7.7'
_audit_creation_date             2015-06-23
_chemical_name_systematic        Na-SGU-7
_chemical_formula_sum            'Na56 O260 Si96 V20'
_chemical_formula_weight         9162.311
_cell_length_a                   23.578(5)
_cell_length_b                   30.039(5)
_cell_length_c                   12.311(2)
_cell_angle_alpha                90.00(1)
_cell_angle_beta                 100.15(1)
_cell_angle_gamma                90.00(1)
_cell_volume                     8582.9(27)
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_symmetry_space_group_name_Hall  -P_2yab
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na 1
O -2
Si +4
V +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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Na1 Na 0.7151 0.2715 0.2285 1.000 4 e uiso 0.05000
Na2 Na 0.4705 0.2407 0.4689 1.000 4 e uiso 0.05000
Na3 Na 0.8657 0.2639 0.3715 1.000 4 e uiso 0.05000
Na4 Na 0.5604 0.2820 0.0873 1.000 4 e uiso 0.05000
Na5 Na 0.9389 0.2139 0.9271 1.000 4 e uiso 0.05000
Na6 Na 0.6381 0.2356 0.6292 1.000 4 e uiso 0.05000
Na7 Na 0.7994 0.2186 0.7885 1.000 4 e uiso 0.05000
Na8 Na 0.8984 0.4894 0.5969 1.000 4 e uiso 0.05000
Na9 Na 0.8039 0.5014 0.4390 1.000 4 e uiso 0.05000
Na10 Na 0.4571 0.4920 0.0727 1.000 4 e uiso 0.05000
Na11 Na 0.9542 0.5022 0.4086 1.000 4 e uiso 0.05000
Na12 Na 0.8448 0.4916 0.2561 1.000 4 e uiso 0.05000
Na13 Na 0.6534 0.4982 0.1030 1.000 4 e uiso 0.05000
Na14 Na 0.5796 0.5057 0.2870 1.000 4 e uiso 0.05000
O1 O 0.6454 0.2525 0.4286 1.000 4 e uiso 0.05000
O2 O 0.8861 0.1842 0.7290 1.000 4 e uiso 0.05000
O3 O 0.8112 0.3336 0.7620 1.000 4 e uiso 0.05000
O4 O 0.6191 0.2297 0.2153 1.000 4 e uiso 0.05000
O5 O 0.6195 0.3148 0.2853 1.000 4 e uiso 0.05000
O6 O 0.7511 0.3635 0.5745 1.000 4 e uiso 0.05000
O7 O 0.8962 0.1342 0.1619 1.000 4 e uiso 0.05000
O8 O 0.5097 0.1510 0.6576 1.000 4 e uiso 0.05000
O9 O 0.8913 0.2731 0.7747 1.000 4 e uiso 0.05000
O10 O 0.5732 0.2037 0.4208 1.000 4 e uiso 0.05000
O11 O 0.6992 0.3423 0.7410 1.000 4 e uiso 0.05000
O12 O 0.9557 0.1932 0.0834 1.000 4 e uiso 0.05000
O13 O 0.7694 0.2171 0.3652 1.000 4 e uiso 0.05000
O14 O 0.5987 0.3606 0.6298 1.000 4 e uiso 0.05000
O15 O 0.6010 0.3763 0.4316 1.000 4 e uiso 0.05000
O16 O 0.6990 0.3811 0.3740 1.000 4 e uiso 0.05000
O17 O 0.5497 0.2175 0.9218 1.000 4 e uiso 0.05000
O18 O 0.9101 0.3508 0.7435 1.000 4 e uiso 0.05000
O19 O 0.5791 0.2914 0.4833 1.000 4 e uiso 0.05000
O20 O 0.5011 0.1493 0.9899 1.000 4 e uiso 0.05000
O21 O 0.9604 0.2821 0.0812 1.000 4 e uiso 0.05000
O22 O 0.9130 0.1286 0.5812 1.000 4 e uiso 0.05000
O23 O 0.5453 0.3077 0.9040 1.000 4 e uiso 0.05000
O24 O 0.9025 0.1380 0.3733 1.000 4 e uiso 0.05000
O25 O 0.8016 0.1569 0.2442 1.000 4 e uiso 0.05000
O26 O 0.8842 0.2097 0.2433 1.000 4 e uiso 0.05000
O27 O 0.5924 0.1481 0.2650 1.000 4 e uiso 0.05000
O28 O 0.6146 0.3662 0.8440 1.000 4 e uiso 0.05000
O29 O 0.6189 0.2891 0.7572 1.000 4 e uiso 0.05000
O30 O 0.5927 0.2052 0.7470 1.000 4 e uiso 0.05000
O31 O 0.4781 0.2614 0.7113 1.000 4 e uiso 0.05000
O32 O 0.5083 0.2681 0.2481 1.000 4 e uiso 0.05000
O33 O 0.8620 0.2496 0.0825 1.000 4 e uiso 0.05000
O34 O 0.9031 0.2988 0.9439 1.000 4 e uiso 0.05000
O35 O 0.8079 0.2485 0.5253 1.000 4 e uiso 0.05000
O36 O 0.4981 0.1366 0.3310 1.000 4 e uiso 0.05000
O37 O 0.5030 0.3838 0.1456 1.000 4 e uiso 0.05000
O38 O 0.9206 0.1121 0.9786 1.000 4 e uiso 0.05000
O39 O 0.5925 0.1128 0.4563 1.000 4 e uiso 0.05000
O40 O 0.6185 0.1300 0.6777 1.000 4 e uiso 0.05000
O41 O 0.6097 0.1683 0.0685 1.000 4 e uiso 0.05000
O42 O 0.6939 0.1667 0.2271 1.000 4 e uiso 0.05000
O43 O 0.7393 0.1946 0.5944 1.000 4 e uiso 0.05000
O44 O 0.9296 0.2013 0.5103 1.000 4 e uiso 0.05000
O45 O 0.8123 0.3863 0.4307 1.000 4 e uiso 0.05000
O46 O 0.7637 0.3080 0.4203 1.000 4 e uiso 0.05000
O47 O 0.7469 0.2809 0.6430 1.000 4 e uiso 0.05000
O48 O 0.9305 0.3007 0.5978 1.000 4 e uiso 0.05000
O49 O 0.9196 0.3867 0.5589 1.000 4 e uiso 0.05000
O50 O 0.9257 0.2986 0.2758 1.000 4 e uiso 0.05000
O51 O 0.9331 0.3647 0.1449 1.000 4 e uiso 0.05000
O52 O 0.8906 0.3777 0.3187 1.000 4 e uiso 0.05000
O53 O 0.5755 0.3778 0.0236 1.000 4 e uiso 0.05000
O54 O 0.5066 0.3547 0.4807 1.000 4 e uiso 0.05000
O55 O 0.6034 0.3977 0.2293 1.000 4 e uiso 0.05000
O56 O 0.7498 0.1325 0.4148 1.000 4 e uiso 0.05000
O57 O 0.6985 0.1181 0.5656 1.000 4 e uiso 0.05000
O58 O 0.8065 0.1263 0.6078 1.000 4 e uiso 0.05000
O59 O 0.5746 0.1424 0.8545 1.000 4 e uiso 0.05000
O60 O 0.5079 0.3866 0.8384 1.000 4 e uiso 0.05000
O61 O 0.8843 0.1029 0.7525 1.000 4 e uiso 0.05000
O62 O 0.6307 0.0498 0.5754 1.000 4 e uiso 0.05000
O63 O 0.9476 0.0504 0.8614 1.000 4 e uiso 0.05000
O64 O 0.5596 0.4582 0.1132 1.000 4 e uiso 0.05000
O65 O 0.8819 0.4530 0.4354 1.000 4 e uiso 0.05000
Si1 Si 0.6334 0.1030 0.5727 1.000 4 e uiso 0.05000
Si2 Si 0.7509 0.3322 0.6766 1.000 4 e uiso 0.05000
Si3 Si 0.6278 0.1773 0.1948 1.000 4 e uiso 0.05000
Si4 Si 0.8755 0.3214 0.8157 1.000 4 e uiso 0.05000
Si5 Si 0.7512 0.1681 0.3209 1.000 4 e uiso 0.05000
Si6 Si 0.8795 0.4001 0.4353 1.000 4 e uiso 0.05000
Si7 Si 0.9451 0.1029 0.8594 1.000 4 e uiso 0.05000
Si8 Si 0.4451 0.1694 0.0299 1.000 4 e uiso 0.05000
Si9 Si 0.7504 0.1461 0.5491 1.000 4 e uiso 0.05000
Si10 Si 0.8690 0.1405 0.6622 1.000 4 e uiso 0.05000
Si11 Si 0.7576 0.3593 0.4506 1.000 4 e uiso 0.05000
Si12 Si 0.5694 0.1546 0.7297 1.000 4 e uiso 0.05000
Si13 Si 0.5598 0.4061 0.1197 1.000 4 e uiso 0.05000
Si14 Si 0.5601 0.1662 0.9604 1.000 4 e uiso 0.05000
Si15 Si 0.5729 0.3438 0.5027 1.000 4 e uiso 0.05000
Si16 Si 0.8692 0.1579 0.2554 1.000 4 e uiso 0.05000
Si17 Si 0.5646 0.1545 0.3712 1.000 4 e uiso 0.05000
Si18 Si 0.9433 0.3496 0.6464 1.000 4 e uiso 0.05000
Si19 Si 0.6297 0.3650 0.3252 1.000 4 e uiso 0.05000
Si20 Si 0.9440 0.1504 0.4882 1.000 4 e uiso 0.05000
Si21 Si 0.9373 0.3509 0.2685 1.000 4 e uiso 0.05000
Si22 Si 0.6338 0.3408 0.7457 1.000 4 e uiso 0.05000
Si23 Si 0.9445 0.1408 0.0892 1.000 4 e uiso 0.05000
Si24 Si 0.5606 0.3596 0.9027 1.000 4 e uiso 0.05000
V1 V 0.5741 0.2605 0.3327 1.000 4 e uiso 0.05000
V2 V 0.7281 0.2510 0.4746 1.000 4 e uiso 0.05000
V3 V 0.8807 0.2415 0.6185 1.000 4 e uiso 0.05000
V4 V 0.9284 0.2481 0.1754 1.000 4 e uiso 0.05000
V5 V 0.5528 0.2593 0.7994 1.000 4 e uiso 0.05000

_exptl_crystal_colour            'light green'
_exptl_crystal_description       plate
_diffrn_ambient_temperature      298
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_topas_cif_out_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1899386'
loop_
_audit_author_name
_audit_author_address
'Yanhang Ma'
;ShanghaiTech University
China
;
_audit_update_record             
;
2019-02-23 deposited with the CCDC.	2019-04-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SYMM001_topas_cif_out       
;
PROBLEM: _symmetry_cell_setting is missing
RESPONSE: monoclinic
;
# Added during the CSD deposition process: Saturday 23 February 2019 02:58 PM
# end Validation Reply Form

_chemical_name_mineral           ?NaSGU7_after323K_nopump?
_cell_length_a                   23.514424
_cell_length_b                   29.924786
_cell_length_c                   12.287116
_cell_angle_alpha                90
_cell_angle_beta                 100.77291
_cell_angle_gamma                90
_cell_volume                     8493.623
_symmetry_space_group_name_H-M   P21/a
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
V1 V 4 0.58698 0.25818 0.34715 1 10.70159
V2 V 4 0.75165 0.24661 0.48945 1 10.70159
V3 V 4 0.91098 0.24038 0.63868 1 10.70159
V4 V 4 0.93107 0.24846 0.18858 1 10.70159
V5 V 4 0.56863 0.25375 0.82164 1 10.70159
Si1 Si 4 0.6372 0.0981 0.57432 1 0.9602059
Si2 Si 4 0.74739 0.32953 0.67997 1 0.9602059
Si3 Si 4 0.62718 0.17473 0.18556 1 0.9602059
Si4 Si 4 0.87455 0.3244 0.80606 1 0.9602059
Si5 Si 4 0.752 0.16242 0.30614 1 0.9602059
Si6 Si 4 0.86881 0.39828 0.41981 1 0.9602059
Si7 Si 4 0.93993 0.09477 0.86887 1 0.9602059
Si8 Si 4 0.44746 0.16435 1.04093 1 0.9602059
Si9 Si 4 0.74857 0.1373 0.53381 1 0.9602059
Si10 Si 4 0.87857 0.13194 0.67023 1 0.9602059
Si11 Si 4 0.75092 0.35974 0.45544 1 0.9602059
Si12 Si 4 0.56657 0.14776 0.73101 1 0.9602059
Si13 Si 4 0.55674 0.39985 0.12058 1 0.9602059
Si14 Si 4 0.55172 0.16395 0.95424 1 0.9602059
Si15 Si 4 0.56623 0.3497 0.49326 1 0.9602059
Si16 Si 4 0.8733 0.14943 0.26593 1 0.9602059
Si17 Si 4 0.56601 0.14323 0.35356 1 0.9602059
Si18 Si 4 0.93605 0.35507 0.63798 1 0.9602059
Si19 Si 4 0.6249 0.36748 0.32078 1 0.9602059
Si20 Si 4 0.93244 0.1468 0.49596 1 0.9602059
Si21 Si 4 0.94432 0.35279 0.2718 1 0.9602059
Si22 Si 4 0.62404 0.33993 0.7211 1 0.9602059
Si23 Si 4 0.94335 0.14198 0.10078 1 0.9602059
Si24 Si 4 0.55024 0.35816 0.88603 1 0.9602059
O1 O 4 0.66803 0.25301 0.4306 1 5.920138
O2 O 4 0.89383 0.18265 0.71131 1 5.920138
O3 O 4 0.80574 0.33118 0.77189 1 6.327252
O4 O 4 0.61563 0.22414 0.22896 1 5.920138
O5 O 4 0.6147 0.31529 0.28748 1 5.920138
O6 O 4 0.75135 0.36651 0.58605 1 6.327252
O7 O 4 0.89454 0.12394 0.16556 1 6.327252
O8 O 4 0.50367 0.13206 0.66748 1 6.327252
O9 O 4 0.89093 0.27488 0.76797 1 5.920138
O10 O 4 0.5627 0.19594 0.38141 1 5.920138
O11 O 4 0.69326 0.33965 0.73913 1 6.327252
O12 O 4 0.94123 0.19574 0.09474 1 5.920138
O13 O 4 0.76543 0.21151 0.3585 1 5.920138
O14 O 4 0.59988 0.36608 0.61037 1 6.327252
O15 O 4 0.58056 0.38209 0.39796 1 6.327252
O16 O 4 0.68952 0.3751 0.38675 1 6.327252
O17 O 4 0.52745 0.21105 0.90337 1 5.920138
O18 O 4 0.90727 0.36143 0.74572 1 6.327252
O19 O 4 0.58369 0.29905 0.47389 1 5.920138
O20 O 4 0.50037 0.13881 0.99979 1 6.327252
O21 O 4 0.96756 0.28627 0.08517 1 5.920138
O22 O 4 0.92415 0.11539 0.59744 1 6.327252
O23 O 4 0.5345 0.30584 0.88917 1 5.920138
O24 O 4 0.89948 0.12575 0.38149 1 6.327252
O25 O 4 0.80439 0.14664 0.24877 1 6.327252
O26 O 4 0.89366 0.20114 0.268 1 5.920138
O27 O 4 0.5942 0.13784 0.24533 1 6.327252
O28 O 4 0.60379 0.36464 0.82338 1 6.327252
O29 O 4 0.59946 0.28972 0.70928 1 5.920138
O30 O 4 0.57283 0.20124 0.72146 1 5.920138
O31 O 4 0.49 0.25612 0.72667 1 5.920138
O32 O 4 0.50743 0.27434 0.269 1 5.920138
O34 O 4 0.89371 0.33049 0.93856 1 6.327252
O35 O 4 0.82682 0.23645 0.58845 1 5.920138
O36 O 4 0.50218 0.12112 0.32895 1 6.327252
O37 O 4 0.50588 0.37392 0.1653 1 6.327252
O38 O 4 0.93174 0.12223 0.97708 1 6.327252
O39 O 4 0.60529 0.11807 0.45686 1 6.327252
O40 O 4 0.61578 0.12399 0.67507 1 6.327252
O41 O 4 0.60495 0.17238 0.05431 1 6.327252
O42 O 4 0.69478 0.16407 0.21285 1 6.327252
O43 O 4 0.73056 0.18834 0.55169 1 5.920138
O44 O 4 0.90926 0.19689 0.51236 1 5.920138
O45 O 4 0.80114 0.38921 0.41765 1 6.327252
O46 O 4 0.76105 0.30786 0.43063 1 5.920138
O47 O 4 0.7388 0.28063 0.62366 1 5.920138
O48 O 4 0.92885 0.30347 0.59735 1 5.920138
O49 O 4 0.90447 0.38766 0.54159 1 6.327252
O50 O 4 0.95525 0.30028 0.288 1 5.920138
O51 O 4 0.9284 0.36404 0.14048 1 6.327252
O52 O 4 0.89142 0.36669 0.33095 1 6.327252
O53 O 4 0.56835 0.37617 0.01019 1 6.327252
O54 O 4 0.49915 0.35124 0.49236 1 6.327252
O55 O 4 0.61488 0.39803 0.21188 1 6.327252
O56 O 4 0.74332 0.12782 0.40264 1 6.327252
O57 O 4 0.70623 0.10403 0.58484 1 6.327252
O58 O 4 0.81445 0.12954 0.59603 1 6.327252
O59 O 4 0.5738 0.13427 0.86018 1 6.327252
O60 O 4 0.49495 0.3858 0.82295 1 6.327252
O61 O 4 0.88236 0.09974 0.77573 1 6.327252
O62 O 4 0.62199 0.04579 0.57998 1 6.327252
O63 O 4 0.95056 0.04283 0.90039 1 6.327252
O64 O 4 0.5382 0.45108 0.09446 1 6.327252
O65 O 4 0.878 0.44979 0.38957 1 6.327252
O66 O 4 0.34654 0.74622 0.10772 1 5.920138
O33 O 4 0.84842 0.27106 0.15945 1 5.920138
Na1 Na 4 0.90927 0.5 0.57616 1.090741 15
Na2 Na 4 0.79145 0.5 0.43609 1.2 15
Na3 Na 4 0.4561 0.5 0.07463 1.2 15
Na4 Na 4 0.96016 0.5 0.36944 1.2 15
Na5 Na 4 0.84146 0.5 0.23046 0.7733112 15
Na6 Na 4 0.63717 0.5 0.12694 1.2 15
Na7 Na 4 0.55036 0.5 0.27504 1.2 15
Na8 Na 4 0.49667 0.7846 0.49683 0.9511056 12.61362
Na9 Na 4 0.63892 0.79343 0.56375 1.19578 12.61362
Na10 Na 4 0.80695 0.79363 0.79121 1.2 12.61362
Na11 Na 4 0.3165 0.7845 0.28144 0.9914974 12.61362
Na12 Na 4 0.95928 0.77253 0.93302 1.2 12.61362
Na13 Na 4 0.7264 0.76579 0.98469 0.2354125 12.61362
Na14 Na 4 0.62047 0.71744 0.06935 1.2 12.61362
_chemical_name_systematic        Na-SGU-7_refine
_exptl_crystal_colour            'light green'
_diffrn_ambient_temperature      298
_chemical_formula_moiety         'V20 Si96 O264 Na59.351'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1899387'
loop_
_audit_author_name
_audit_author_address
'Yanhang Ma'
;ShanghaiTech University
China
;
_audit_update_record             
;
2019-02-23 deposited with the CCDC.	2019-04-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SYMM001_3                   
;
PROBLEM: _symmetry_cell_setting is missing
RESPONSE: monoclinic
;
# Added during the CSD deposition process: Saturday 23 February 2019 02:58 PM
# end Validation Reply Form

_audit_creation_method           
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_creation_date             2018-06-20
_chemical_formula_sum            'Sr14 V20 Si96 O268'
_chemical_formula_weight         9229.558
_cell_length_a                   23.7000
_cell_length_b                   29.6000
_cell_length_c                   12.0000
_cell_angle_alpha                90.000
_cell_angle_beta                 101.000
_cell_angle_gamma                90.000
_cell_volume                     8263.6
_symmetry_int_tables_number      12
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_symmetry_space_group_name_Hall  -C_2y
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,z
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr 2
V 4
Si 4
O -2
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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
SR1 Sr 0.8562 0.2326 0.3821 1.000 8 j Uiso 0.05235
V-SR2 V 0.7500 0.2500 0.5000 1.000 4 f Uiso 0.07545
V1 V 0.6008 0.2422 0.3495 1.000 8 j Uiso 0.03379
V-SI1 V 0.5538 0.2422 -0.1986 1.000 8 j Uiso 0.09987
Si-V2 Si 0.5595 0.3310 -0.0336 1.000 8 j Uiso 0.09987
SI2 Si 0.6279 0.3212 0.1948 1.000 8 j Uiso 0.00205
SI3 Si 0.7544 0.3261 0.3162 1.000 8 j Uiso 0.01587
SI4 Si 0.8683 0.3443 0.2551 1.000 8 j Uiso 0.00904
SI5 Si 0.6323 0.4019 -0.4166 1.000 8 j Uiso 0.00027
SI6 Si 0.7478 0.3575 0.5439 1.000 8 j Uiso 0.02429
SI7 Si 0.5621 0.3521 0.3773 1.000 8 j Uiso 0.02134
SI8 Si 0.5622 0.3459 -0.2704 1.000 8 j Uiso 0.00909
SI10 Si 1.1296 0.3626 0.3247 1.000 8 j Uiso 0.01151
SI11 Si 1.0652 0.3394 0.4961 1.000 8 j Uiso 0.01169
SI12 Si 1.0541 0.4048 0.1247 1.000 8 j Uiso 0.04573
SR3 Sr 0.5000 0.2646 0.5000 1.000 4 h Uiso 0.18147
SI13 Si 0.9459 0.3587 0.1067 1.000 8 j Uiso 0.02490
SR4 Sr 1.0000 0.5000 0.0000 1.000 2 b Uiso 0.17800
O1 O 0.7283 0.3045 0.5735 1.000 8 j Uiso 0.02179
O2 O 0.6150 0.3740 -0.3191 1.000 8 j Uiso 0.03745
O3 O 0.5697 0.3612 -0.1418 1.000 8 j Uiso 0.03325
O4 O 0.7509 0.3624 0.4166 1.000 8 j Uiso 0.04100
O5 O 0.6925 0.3359 0.2170 1.000 8 j Uiso 0.04491
O6 O 1.0028 0.3881 0.1580 1.000 8 j Uiso 0.02882
O7 O 0.6172 0.1882 0.2624 1.000 8 j Uiso 0.02212
O8 O 1.1130 0.4022 0.2346 1.000 8 j Uiso 0.03436
O9 O 0.5983 0.3592 0.2607 1.000 8 j Uiso 0.03783
O10 O 0.9234 0.3686 -0.0336 1.000 8 j Uiso 0.02105
O11 O 0.9226 0.2907 0.5205 1.000 8 j Uiso 0.04020
O12 O 0.7974 0.3528 0.2506 1.000 8 j Uiso 0.09817
O13 O 0.6653 0.2464 0.4191 1.000 8 j Uiso 0.01465
O14 O 0.6101 0.3410 0.0758 1.000 8 j Uiso 0.07159
O15 O 0.8930 0.3702 0.1819 1.000 8 j Uiso 0.00946
O16 O 1.0898 0.3767 0.4129 1.000 8 j Uiso 0.05813
O17 O 0.6112 0.2786 0.2139 1.000 8 j Uiso 0.06450
O18 O 0.5478 0.2735 -0.0757 1.000 8 j Uiso 0.03668
O19 O 0.4976 0.3613 0.3373 1.000 8 j Uiso 0.01609
O20 O 0.5745 0.2876 0.4230 1.000 8 j Uiso 0.02877
O22 O 0.5076 0.2285 0.2772 1.000 8 j Uiso 0.02251
O24 O 0.7585 0.2885 0.3609 1.000 8 j Uiso 0.16263
O25 O 0.8073 0.3753 0.6119 1.000 8 j Uiso 0.03542
O26 O 0.5908 0.3868 0.4568 1.000 8 j Uiso 0.00608
O27 O 1.0000 0.3536 0.5000 1.000 4 h Uiso 0.08469
O28 O 0.8861 0.2894 0.2444 1.000 8 j Uiso 0.04749
O29 O 1.0553 0.4559 0.0692 1.000 8 j Uiso 0.05984
O30 O 0.5766 0.3064 -0.2899 1.000 8 j Uiso 0.10710
O31 O 0.6139 0.4461 -0.3919 1.000 8 j Uiso 0.07750
O32 O 0.9594 0.3146 0.0818 1.000 8 j Uiso 0.07227
O33 O 0.9024 0.3595 0.3799 1.000 8 j Uiso 0.02686
O36 O 0.6956 0.4082 0.5607 1.000 8 j Uiso 0.07973

_chemical_name_systematic        Sr-SGU-7
_exptl_crystal_colour            'light green'
_exptl_crystal_description       plate
_diffrn_ambient_temperature      298
_chemical_properties_physical    Heat-sensitive
