# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_MFM300Al067Cr033
_database_code_depnum_ccdc_archive 'CCDC 1952013'
loop_
_audit_author_name
_audit_author_address
'Lydia Briggs' 'The University of Manchester'
_audit_update_record             
;
2019-09-13 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_chemical_name_mineral           ?MFM300Al066Cr033?
_cell_length_a                   14.8655(2)
_cell_length_b                   14.8655(2)
_cell_length_c                   11.8656(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2622.08(10)
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y, -z-1/4 '
'-y, -x, -z '
'-y, x+1/2, z+1/4 '
'y+1/2, -x, z-1/4 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, -z+1/4 '
'-x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/4 '
'-y+1/2, -x+1/2, -z+1/2 '
'-y+1/2, x, z-1/4 '
'y, -x+1/2, z+1/4 '
'y, x, -z '
'x+1/2, -y, -z-1/4 '
'-x, -y, 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
AL Al 8 0.6922(3) 0.3078(3) 0.5 0.66666 0.75(19)
CR Cr 8 0.6922(3) 0.3078(3) 0.5 0.33333 0.75(19)
O1 O 8 0.7422(7) 0.25 0.625 1 0.10(17)
O2 O 16 0.8934(5) 0.2853(6) 0.9948(9) 1 0.10(17)
O3 O 16 0.6243(6) 0.3731(7) 0.3926(7) 1 0.10(17)
C1 C 16 0.5919(10) 0.3594(10) 0.7064(14) 1 0.1(3)
C2 C 16 0.5399(9) 0.4295(9) 0.7592(11) 1 0.1(3)
C3 C 8 0.5 0.5 0.7035(15) 1 0.1(3)
C4 C 16 0.5430(10) 0.4313(10) 0.8787(9) 1 0.1(3)
C5 C 8 0.5 0.5 0.9371(14) 1 0.1(3)
H3 H 8 0.5 0.5 0.625(9) 1 0.1(4)
H4 H 16 0.57318 0.38162 0.90735 1 0.1(4)
H1 H 8 0.806 0.25 0.625 1 0.1(4)
_chemical_name_systematic        MFM-300(Al0.67Cr0.33)
####################################################################### 
# 
# 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_MFM300Cr
_database_code_depnum_ccdc_archive 'CCDC 1952277'
loop_
_audit_author_name
_audit_author_address
'Lydia Briggs' 'The University of Manchester'
_audit_update_record             
;
2019-09-13 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_chemical_name_mineral           ?MFM300Cr?
_cell_length_a                   14.99047(3)
_cell_length_b                   14.99047(3)
_cell_length_c                   11.99050(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2694.436(13)
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y, -z-1/4 '
'-y, -x, -z '
'-y, x+1/2, z+1/4 '
'y+1/2, -x, z-1/4 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, -z+1/4 '
'-x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/4 '
'-y+1/2, -x+1/2, -z+1/2 '
'-y+1/2, x, z-1/4 '
'y, -x+1/2, z+1/4 '
'y, x, -z '
'x+1/2, -y, -z-1/4 '
'-x, -y, 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
CR Cr 8 0.69052(3) 0.30948(3) 0.5 1 1.343(13)
O1 O 8 0.74910(14) 0.25 0.625 1 1.99(2)
O2 O 16 0.89797(9) 0.28802(9) 0.99617(13) 1 1.99(2)
O3 O 16 0.62017(11) 0.37997(11) 0.39391(12) 1 1.99(2)
C1 C 16 0.59563(17) 0.36097(15) 0.70148(19) 1 1.44(3)
C2 C 16 0.54232(14) 0.43186(14) 0.7589(2) 1 1.44(3)
C3 C 8 0.5 0.5 0.7012(2) 1 1.44(3)
C4 C 16 0.54757(16) 0.43329(15) 0.87781(15) 1 1.44(3)
C5 C 8 0.5 0.5 0.93608(19) 1 1.44(3)
H3 H 8 0.5 0.5 0.6236(15) 1 1.73(4)
H4 H 16 0.57318 0.38162 0.90735 1 1.73(4)
H1 H 8 0.806 0.25 0.625 1 1.73(4)
_chemical_name_systematic        MFM-300(Cr)
####################################################################### 
# 
# 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_MFM300CrCO2
_database_code_depnum_ccdc_archive 'CCDC 1952321'
loop_
_audit_author_name
_audit_author_address
'Lydia Briggs' 'The University of Manchester'
_audit_update_record             
;
2019-09-13 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_chemical_name_mineral           ?MFM300Cr_CO2?
_cell_length_a                   14.99472(3)
_cell_length_b                   14.99472(3)
_cell_length_c                   11.98653(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2695.069(14)
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y, -z-1/4 '
'-y, -x, -z '
'-y, x+1/2, z+1/4 '
'y+1/2, -x, z-1/4 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, -z+1/4 '
'-x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/4 '
'-y+1/2, -x+1/2, -z+1/2 '
'-y+1/2, x, z-1/4 '
'y, -x+1/2, z+1/4 '
'y, x, -z '
'x+1/2, -y, -z-1/4 '
'-x, -y, 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
CR Cr 8 0.69100(4) 0.30900(4) 0.5 1 1.22(3)
O1 O 8 0.75310(16) 0.25 0.625 1 0.95(4)
O2 O 16 0.89928(11) 0.28562(11) 0.99428(16) 1 0.95(4)
O3 O 16 0.62151(13) 0.37955(14) 0.39148(13) 1 0.95(4)
C1 C 16 0.58896(19) 0.3576(2) 0.7001(2) 1 0.66(5)
C2 C 16 0.54290(19) 0.43220(18) 0.7589(3) 1 0.66(5)
C3 C 8 0.5 0.5 0.7017(3) 1 0.66(5)
C4 C 16 0.5479(2) 0.4334(2) 0.8780(2) 1 0.66(5)
C5 C 8 0.5 0.5 0.9361(2) 1 0.66(5)
H3 H 8 0.5 0.5 0.6241(17) 1 0.80(6)
H4 H 16 0.57318 0.38162 0.90735 1 0.80(6)
H1 H 8 0.806 0.25 0.625 1 0.80(6)
C6 C 16 -0.24097 -0.04477 0.30931 0.500(3) 28.2(5)
O4 O 16 -0.22873(5) -0.1224(3) 0.308089(5) 0.500(3) 28.2(5)
O5 O 16 -0.25321(5) 0.0329(3) 0.310531(5) 0.500(3) 28.2(5)
C7 C 16 0.2072(2) 0.1030(2) 0.0690(7) 0.5000(19) 28.6(3)
O6 O 16 0.2362(5) 0.1109(5) 0.1564(9) 0.5000(19) 28.6(3)
O7 O 16 0.1782(5) 0.0950(5) -0.0183(9) 0.5000(19) 28.6(3)
_chemical_name_systematic        MFM-300(Cr)_CO2
####################################################################### 
# 
# 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_block_MFM300Al067Cr033_CO2
_database_code_depnum_ccdc_archive 'CCDC 1952268'
loop_
_audit_author_name
_audit_author_address
'Lydia Briggs' 'The University of Manchester'
_audit_update_record             
;
2019-09-13 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_chemical_name_mineral           ?MFM300(Al066Cr033)_CO2?
_cell_length_a                   14.87309(19)
_cell_length_b                   14.87309(19)
_cell_length_c                   11.8513(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2621.60(9)
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y, -z-1/4 '
'-y, -x, -z '
'-y, x+1/2, z+1/4 '
'y+1/2, -x, z-1/4 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, -z+1/4 '
'-x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/4 '
'-y+1/2, -x+1/2, -z+1/2 '
'-y+1/2, x, z-1/4 '
'y, -x+1/2, z+1/4 '
'y, x, -z '
'x+1/2, -y, -z-1/4 '
'-x, -y, 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
AL Al 8 0.6924(3) 0.3076(3) 0.5 0.6666667 2.5(2)
CR Cr 8 0.6924(3) 0.3076(3) 0.5 0.3333333 2.5(2)
O1 O 8 0.7501(7) 0.25 0.625 1 -0.07(18)
O2 O 16 0.8989(5) 0.2862(5) 0.9960(10) 1 -0.07(18)
O3 O 16 0.6221(6) 0.3771(6) 0.3947(6) 1 -0.07(18)
C1 C 16 0.5918(10) 0.3568(10) 0.6971(12) 1 -0.3(3)
C2 C 16 0.5408(8) 0.4298(8) 0.7563(12) 1 -0.3(3)
C3 C 8 0.5 0.5 0.6999(17) 1 -0.3(3)
C4 C 16 0.5446(9) 0.4314(9) 0.8762(9) 1 -0.3(3)
C5 C 8 0.5 0.5 0.9358(12) 1 -0.3(3)
H3 H 8 0.5 0.5 0.622(10) 1 -0.4(4)
H4 H 16 0.57318 0.38162 0.90735 1 -0.4(4)
H1 H 8 0.806 0.25 0.625 1 -0.4(4)
C6 C 16 0.23349 0.04708 0.30785 0.492(12) 21.6(17)
O4 O 16 0.2106(3) 0.1202(11) 0.2920(2) 0.492(12) 21.6(17)
O5 O 16 0.2564(3) -0.0261(11) 0.3237(2) 0.492(12) 21.6(17)
C7 C 16 0.20945 0.10468 0.05771 0.495(6) 18.8(10)
O6 O 16 0.1736(8) 0.09968(11) -0.0280(19) 0.495(6) 18.8(10)
O7 O 16 0.2453(8) 0.10968(11) 0.1434(19) 0.495(6) 18.8(10)
_chemical_name_systematic        MFM-300(Al0.67Cr0.33)_CO2
####################################################################### 
# 
# 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_MFM300Al067Cr033_C2H2
_database_code_depnum_ccdc_archive 'CCDC 1952287'
loop_
_audit_author_name
_audit_author_address
'Lydia Briggs' 'The University of Manchester'
_audit_update_record             
;
2019-09-13 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_chemical_name_mineral           ?MFM300Al066Cr033_C2H2?
_cell_length_a                   14.854522(19)
_cell_length_b                   14.854522(19)
_cell_length_c                   11.86669(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2618.466(14)
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y, -z-1/4 '
'-y, -x, -z '
'-y, x+1/2, z+1/4 '
'y+1/2, -x, z-1/4 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, -z+1/4 '
'-x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/4 '
'-y+1/2, -x+1/2, -z+1/2 '
'-y+1/2, x, z-1/4 '
'y, -x+1/2, z+1/4 '
'y, x, -z '
'x+1/2, -y, -z-1/4 '
'-x, -y, 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
Cr Cr 8 0.69163 0.30837 0.5 0.3333333 1.36986
Al Al 8 0.69163 0.30837 0.5 0.6666667 1.36986
O1 O 8 0.7488(2) 0.25 0.625 1 1.65585
O2 O 16 0.89469(13) 0.28610(13) 0.9970(3) 1 1.65585
O3 O 16 0.62242(17) 0.37823(18) 0.39342(18) 1 1.65585
C1 C 16 0.5909(3) 0.3561(2) 0.6994(3) 1 2.20366
C2 C 16 0.5428(3) 0.4312(3) 0.7563(5) 1 2.20366
C3 C 8 0.5 0.5 0.6982(4) 1 2.20366
C4 C 16 0.5489(3) 0.4338(3) 0.8762(3) 1 2.20366
C5 C 8 0.5 0.5 0.9357(4) 1 2.20366
H3 H 8 0.5 0.5 0.620(3) 1 2.644392
H4 H 16 0.57318 0.38162 0.90735 1 2.644392
H1 H 8 0.806 0.25 0.625 1 2.644392
C6 C 16 0.146(6) 0.347(12) 1.367(11) 0.128(8) 30(4)
C7 C 16 0.142(6) 0.31(2) 1.45(2) 0.128(8) 30(4)
C10 C 16 0.221(3) 0.037(5) -0.499(9) 0.163(9) 29(4)
C11 C 16 0.203(4) 0.089(10) -0.575(15) 0.163(9) 29(4)
_chemical_name_systematic        MFM-300(Al0.67Cr0.33)_C2H2
####################################################################### 
# 
# 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_block_MFM300Al066Cr033_SO2
_database_code_depnum_ccdc_archive 'CCDC 1952276'
loop_
_audit_author_name
_audit_author_address
'Lydia Briggs' 'The University of Manchester'
_audit_update_record             
;
2019-09-13 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_chemical_name_mineral           ?MFM300(Al0.66Cr0.33)_SO2?
_cell_length_a                   14.84914(4)
_cell_length_b                   14.84914(4)
_cell_length_c                   11.83261(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2609.055(18)
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y, -z-1/4 '
'-y, -x, -z '
'-y, x+1/2, z+1/4 '
'y+1/2, -x, z-1/4 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, -z+1/4 '
'-x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/4 '
'-y+1/2, -x+1/2, -z+1/2 '
'-y+1/2, x, z-1/4 '
'y, -x+1/2, z+1/4 '
'y, x, -z '
'x+1/2, -y, -z-1/4 '
'-x, -y, 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
AL Al 8 0.69198(6) 0.30802(6) 0.5 0.6666667 4.14(4)
CR Cr 8 0.69198(6) 0.30802(6) 0.5 0.3333333 4.14(4)
O1 O 8 0.74942(14) 0.25 0.625 1 0.10(3)
O2 O 16 0.89511(10) 0.28654(10) 0.99383(17) 1 0.10(3)
O3 O 16 0.62056(12) 0.37696(11) 0.39583(12) 1 0.10(3)
C1 C 16 0.59366(18) 0.35640(18) 0.6989(2) 1 0.10(5)
C2 C 16 0.53863(18) 0.42881(16) 0.7555(2) 1 0.10(5)
C3 C 8 0.5 0.5 0.6973(3) 1 0.10(5)
C4 C 16 0.54303(16) 0.43034(15) 0.8753(2) 1 0.10(5)
C5 C 8 0.5 0.5 0.9355(2) 1 0.10(5)
H3 H 8 0.5 0.5 0.6187(18) 1 0.12(6)
H4 H 16 0.57318 0.38162 0.90735 1 0.12(6)
H1 H 8 0.806 0.25 0.625 1 0.12(6)
1S S 16 0.246480(5) 1.05582(16) 0.31190(3) 0.5000(10) 13.58(16)
1O1 O 16 0.24368 0.95945 0.33138 0.5000(10) 13.58(16)
1O2 O 16 0.20064(15) 1.1169(4) 0.3856(3) 0.5000(10) 13.58(16)
2S S 16 0.17744(15) 0.102136(6) 1.0603(4) 0.4976(8) 21.18(19)
2O1 O 16 0.22179 0.10037 0.95111 0.4976(8) 21.18(19)
2O2 O 16 0.2255(6) 0.12690(10) 1.1603(6) 0.4976(8) 21.18(19)
_chemical_name_systematic        MFM-300(Al0.67Cr0.33)_SO2
####################################################################### 
# 
# 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_MFM300CrC2H2
_database_code_depnum_ccdc_archive 'CCDC 1952320'
loop_
_audit_author_name
_audit_author_address
'Lydia Briggs' 'The University of Manchester'
_audit_update_record             
;
2019-09-13 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_chemical_name_mineral           ?MFM300Cr_C2H2?
_cell_length_a                   14.98902(3)
_cell_length_b                   14.98902(3)
_cell_length_c                   11.98093(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2691.764(14)
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y, -z-1/4 '
'-y, -x, -z '
'-y, x+1/2, z+1/4 '
'y+1/2, -x, z-1/4 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, -z+1/4 '
'-x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/4 '
'-y+1/2, -x+1/2, -z+1/2 '
'-y+1/2, x, z-1/4 '
'y, -x+1/2, z+1/4 '
'y, x, -z '
'x+1/2, -y, -z-1/4 '
'-x, -y, 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
CR Cr 8 0.69069(5) 0.30931(5) 0.5 1 1.34(4)
O1 O 8 0.7502(2) 0.25 0.625 1 2.03(6)
O2 O 16 0.89796(17) 0.28452(19) 0.9946(3) 1 2.03(6)
O3 O 16 0.6202(2) 0.3753(2) 0.3921(2) 1 2.03(6)
C1 C 16 0.5924(3) 0.3597(3) 0.7026(4) 1 1.00(9)
C2 C 16 0.5329(3) 0.4268(3) 0.7596(4) 1 1.00(9)
C3 C 8 0.5 0.5 0.7021(5) 1 1.00(9)
C4 C 16 0.5447(3) 0.4316(3) 0.8778(3) 1 1.00(9)
C5 C 8 0.5 0.5 0.9363(3) 1 1.00(9)
H3 H 8 0.5 0.5 0.624(3) 1 1.20(10)
H4 H 16 0.57318 0.38162 0.90735 1 1.20(10)
H1 H 8 0.806 0.25 0.625 1 1.20(10)
C6 C 16 0.139(3) 0.3237(17) 1.276(4) 0.500(4) 30.0(16)
C7 C 16 0.171(5) 0.256(4) 1.313(7) 0.500(4) 30.0(16)
C10 C 16 0.2496(11) 0.0449(9) -0.5252(13) 0.500(4) 8.8(5)
C11 C 16 0.25(4) 0.049(3) -0.62(3) 0.500(4) 8.8(5)
_chemical_name_systematic        MFM-300(Cr)_C2H2
####################################################################### 
# 
# 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_block_MFM300SO2
_database_code_depnum_ccdc_archive 'CCDC 1952280'
loop_
_audit_author_name
_audit_author_address
'Lydia Briggs' 'The University of Manchester'
_audit_update_record             
;
2019-09-13 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_chemical_name_mineral           ?MFM300_SO2?
_cell_length_a                   15.00063(4)
_cell_length_b                   15.00063(4)
_cell_length_c                   11.98684(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2697.265(17)
_symmetry_space_group_name_H-M   I4122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y, -z-1/4 '
'-y, -x, -z '
'-y, x+1/2, z+1/4 '
'y+1/2, -x, z-1/4 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, -z+1/4 '
'-x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, y+1/2, -z+1/4 '
'-y+1/2, -x+1/2, -z+1/2 '
'-y+1/2, x, z-1/4 '
'y, -x+1/2, z+1/4 '
'y, x, -z '
'x+1/2, -y, -z-1/4 '
'-x, -y, 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
CR Cr 8 0.69038(5) 0.30962(5) 0.5 1 1.10(3)
O1 O 8 0.75502(19) 0.25 0.625 1 1.00(4)
O2 O 16 0.89827(14) 0.28830(14) 0.9900(2) 1 1.00(4)
O3 O 16 0.62206(15) 0.37823(17) 0.39570(15) 1 1.00(4)
C1 C 16 0.5958(2) 0.3585(2) 0.7046(3) 1 1.11(6)
C2 C 16 0.5419(2) 0.4316(2) 0.7589(4) 1 1.11(6)
C3 C 8 0.5 0.5 0.7021(3) 1 1.11(6)
C4 C 16 0.5467(2) 0.4327(2) 0.8780(3) 1 1.11(6)
C5 C 8 0.5 0.5 0.9361(3) 1 1.11(6)
H3 H 8 0.5 0.5 0.625(2) 1 1.33(7)
H4 H 16 0.57318 0.38162 0.90735 1 1.33(7)
H1 H 8 0.806 0.25 0.625 1 1.33(7)
1S S 16 0.268(3) 1.0684(8) 0.4199(15) 0.5000(15) 12.04(19)
1O1 O 16 0.2545(10) 0.9773(4) 0.4010(9) 0.5000(15) 12.04(19)
1O2 O 16 0.236(5) 1.1036(17) 0.5236(19) 0.5000(15) 12.04(19)
2S S 16 0.1714(9) 0.1075(10) 1.0523(10) 0.5000(14) 14.7(2)
2O1 O 16 0.2183(6) 0.0868(6) 0.9547(7) 0.5000(14) 14.7(2)
2O2 O 16 0.2231(18) 0.1301(10) 1.1485(13) 0.5000(14) 14.7(2)
_chemical_name_systematic        MFM-300(Cr)_SO2
