# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_19JG106W
_database_code_depnum_ccdc_archive 'CCDC 1990654'
loop_
_audit_author_name
_audit_author_address
'Jacinthe Gamon'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        Na2Fe2OS2
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Fe Na O0.49 S0.98'
_chemical_formula_weight         117.54
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
na 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.42400 0.67600
0.03000 0.02500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690
0.30100 0.84500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
s 6.90530 1.46790 5.20340 22.21510 1.43790 0.25360 1.58630 56.17200 0.86690
0.11000 0.12400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.00800 0.00600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x,y,z
y,x,z
x,-y,z
-y,-x,z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
x,-y,-z
-y,-x,-z
-x,y,-z
y,x,-z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
-x+1/2,y+1/2,z+1/2
y+1/2,x+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
x+1/2,-y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2

_cell_length_a                   4.03254000(1)
_cell_length_b                   4.03254000(1)
_cell_length_c                   14.0768000(1)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     228.91(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  black # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   Synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.826540
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  goniometer
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        22509
_pd_meas_2theta_range_min        2.08400
_pd_meas_2theta_range_max        92.11600
_pd_meas_2theta_range_inc        0.004000
_exptl_crystal_description       powder
_exptl_crystal_density_diffrn    3.410
#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        0.6035
_pd_proc_ls_prof_wR_factor       0.8886
_pd_proc_ls_prof_wR_expected     0.2242

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       16.7586
_pd_proc_ls_prof_cwR_factor      11.2162
_pd_proc_ls_prof_cwR_expected    2.8292

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            15.7165
_pd_proc_ls_prof_echi2           16.1223

#  Items related to LS refinement

_refine_ls_R_I_factor            9.7710
_refine_ls_number_reflns         277
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0
_refine_ls_goodness_of_fit_all   2.362
_refine_ls_shift/su_max          0.0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        2.0697
_pd_proc_2theta_range_max        92.1017
_pd_proc_2theta_range_inc        0.004000
_pd_proc_wavelength              0.826540

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. 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_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Na 0.00000 0.00000 0.17605 0.02073 1.00000 Uiso Na
Fe 0.00000 0.50000 0.00000 0.0160(7) 0.99 Uani Fe
S 0.00000 0.00000 0.37556 0.02028 0.98 Uiso S
O 0.00000 0.00000 0.00000 0.00901 0.98 Uani O


# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#
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
Na Fe 3.1936(3) 1_545 ?
Na Fe 3.1936(3) 1_555 ?
Na Fe 3.1936(3) 2_555 ?
Na Fe 3.1936(3) 2_655 ?
Na S 2.8077(4) 1_555 ?
Na S 2.94105(4) 25_445 ?
Na S 2.94105(4) 25_455 ?
Na S 2.94105(4) 25_545 ?
Na S 2.94105(4) 25_555 ?
Na O 2.4776(4) 1_555 ?
Fe Na 3.1936(3) 1_555 ?
Fe Na 3.1936(3) 1_565 ?
Fe Na 3.1936(3) 9_555 ?
Fe Na 3.1936(3) 9_565 ?
Fe Fe 2.84996(3) 2_555 ?
Fe Fe 2.84996(3) 2_565 ?
Fe Fe 2.84996(3) 2_655 ?
Fe Fe 2.84996(3) 2_665 ?
Fe S 2.66983(16) 17_454 ?
Fe S 2.66983(16) 17_554 ?
Fe S 2.66983(16) 25_455 ?
Fe S 2.66983(16) 25_555 ?
Fe O 2.01523(2) 1_555 ?
Fe O 2.01523(2) 1_565 ?
S Na 2.8077(4) 1_555 ?
S Na 2.94105(4) 25_445 ?
S Na 2.94105(4) 25_455 ?
S Na 2.94105(4) 25_545 ?
S Na 2.94105(4) 25_555 ?
S Fe 2.66983(16) 17_445 ?
S Fe 2.66983(16) 17_545 ?
S Fe 2.66983(16) 18_545 ?
S Fe 2.66983(16) 18_555 ?
S O 3.34501(13) 17_445 ?
S O 3.34501(13) 17_455 ?
S O 3.34501(13) 17_545 ?
S O 3.34501(13) 17_555 ?
O Na 2.4776(4) 1_555 ?
O Na 2.4776(4) 9_555 ?
O Fe 2.01523(2) 1_545 ?
O Fe 2.01523(2) 1_555 ?
O Fe 2.01523(2) 2_555 ?
O Fe 2.01523(2) 2_655 ?
O S 3.34501(13) 17_444 ?
O S 3.34501(13) 17_454 ?
O S 3.34501(13) 17_544 ?
O S 3.34501(13) 17_554 ?
O S 3.34501(13) 25_445 ?
O S 3.34501(13) 25_455 ?
O S 3.34501(13) 25_545 ?
O S 3.34501(13) 25_555 ?

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
Fe Na Fe 78.249(7) 1_545 1_555 ?
Fe Na Fe 52.999(7) 1_545 2_555 ?
Fe Na Fe 52.999(7) 1_545 2_655 ?
Fe Na S 140.88(3) 1_545 1_555 ?
Fe Na S 51.395(6) 1_545 25_445 ?
Fe Na S 103.933(6) 1_545 25_455 ?
Fe Na S 51.395(6) 1_545 25_545 ?
Fe Na S 103.933(6) 1_545 25_555 ?
Fe Na Fe 52.999(7) 1_555 2_555 ?
Fe Na Fe 52.999(7) 1_555 2_655 ?
Fe Na S 140.88(3) 1_555 1_555 ?
Fe Na S 103.933(6) 1_555 25_445 ?
Fe Na S 51.395(6) 1_555 25_455 ?
Fe Na S 103.933(6) 1_555 25_545 ?
Fe Na S 51.395(6) 1_555 25_555 ?
Fe Na Fe 78.249(7) 2_555 2_655 ?
Fe Na S 140.88(3) 2_555 1_555 ?
Fe Na S 51.395(6) 2_555 25_445 ?
Fe Na S 51.395(6) 2_555 25_455 ?
Fe Na S 103.933(6) 2_555 25_545 ?
Fe Na S 103.933(6) 2_555 25_555 ?
Fe Na S 140.88(3) 2_655 1_555 ?
Fe Na S 103.933(6) 2_655 25_445 ?
Fe Na S 103.933(6) 2_655 25_455 ?
Fe Na S 51.395(6) 2_655 25_545 ?
Fe Na S 51.395(6) 2_655 25_555 ?
S Na S 104.297(15) 1_555 25_445 ?
S Na S 104.297(15) 1_555 25_455 ?
S Na S 104.297(15) 1_555 25_545 ?
S Na S 104.297(15) 1_555 25_555 ?
S Na O 180.00(3) 1_555 1_555 ?
S Na S 86.5036(16) 25_445 25_455 ?
S Na S 86.5036(16) 25_445 25_545 ?
S Na S 151.405(2) 25_445 25_555 ?
S Na O 75.703(9) 25_445 1_555 ?
S Na S 151.405(2) 25_455 25_545 ?
S Na S 86.5036(16) 25_455 25_555 ?
S Na O 75.703(9) 25_455 1_555 ?
S Na S 86.5036(16) 25_545 25_555 ?
S Na O 75.703(9) 25_545 1_555 ?
S Na O 75.703(9) 25_555 1_555 ?
Na Fe Na 78.249(7) 1_555 1_565 ?
Na Fe Na 101.75(2) 1_555 9_555 ?
Na Fe Na 180.00(2) 1_555 9_565 ?
Na Fe Fe 63.500(7) 1_555 2_555 ?
Na Fe Fe 116.500(7) 1_555 2_565 ?
Na Fe Fe 63.500(7) 1_555 2_655 ?
Na Fe Fe 116.500(7) 1_555 2_665 ?
Na Fe S 120.588(18) 1_555 17_454 ?
Na Fe S 120.588(18) 1_555 17_554 ?
Na Fe S 59.412(6) 1_555 25_455 ?
Na Fe S 59.412(6) 1_555 25_555 ?
Na Fe O 50.875(9) 1_555 1_555 ?
Na Fe O 129.125(9) 1_555 1_565 ?
Na Fe Na 180.00(2) 1_565 9_555 ?
Na Fe Na 101.75(2) 1_565 9_565 ?
Na Fe Fe 116.500(7) 1_565 2_555 ?
Na Fe Fe 63.500(7) 1_565 2_565 ?
Na Fe Fe 116.500(7) 1_565 2_655 ?
Na Fe Fe 63.500(7) 1_565 2_665 ?
Na Fe S 120.588(18) 1_565 17_454 ?
Na Fe S 120.588(18) 1_565 17_554 ?
Na Fe S 59.412(6) 1_565 25_455 ?
Na Fe S 59.412(6) 1_565 25_555 ?
Na Fe O 129.125(9) 1_565 1_555 ?
Na Fe O 50.875(9) 1_565 1_565 ?
Na Fe Na 78.249(7) 9_555 9_565 ?
Na Fe Fe 63.500(7) 9_555 2_555 ?
Na Fe Fe 116.500(7) 9_555 2_565 ?
Na Fe Fe 63.500(7) 9_555 2_655 ?
Na Fe Fe 116.500(7) 9_555 2_665 ?
Na Fe S 59.412(6) 9_555 17_454 ?
Na Fe S 59.412(6) 9_555 17_554 ?
Na Fe S 120.588(18) 9_555 25_455 ?
Na Fe S 120.588(18) 9_555 25_555 ?
Na Fe O 50.875(9) 9_555 1_555 ?
Na Fe O 129.125(9) 9_555 1_565 ?
Na Fe Fe 116.500(7) 9_565 2_555 ?
Na Fe Fe 63.500(7) 9_565 2_565 ?
Na Fe Fe 116.500(7) 9_565 2_655 ?
Na Fe Fe 63.500(7) 9_565 2_665 ?
Na Fe S 59.412(6) 9_565 17_454 ?
Na Fe S 59.412(6) 9_565 17_554 ?
Na Fe S 120.588(18) 9_565 25_455 ?
Na Fe S 120.588(18) 9_565 25_555 ?
Na Fe O 129.125(9) 9_565 1_555 ?
Na Fe O 50.875(9) 9_565 1_565 ?
Fe Fe Fe 90.0000(16) 2_555 2_565 ?
Fe Fe Fe 90.0000(16) 2_555 2_655 ?
Fe Fe Fe 179.972(2) 2_555 2_665 ?
Fe Fe S 57.742(5) 2_555 17_454 ?
Fe Fe S 122.258(5) 2_555 17_554 ?
Fe Fe S 57.742(5) 2_555 25_455 ?
Fe Fe S 122.258(5) 2_555 25_555 ?
Fe Fe O 45.0000(10) 2_555 1_555 ?
Fe Fe O 135.000(2) 2_555 1_565 ?
Fe Fe Fe 179.972(2) 2_565 2_655 ?
Fe Fe Fe 90.0000(16) 2_565 2_665 ?
Fe Fe S 57.742(5) 2_565 17_454 ?
Fe Fe S 122.258(5) 2_565 17_554 ?
Fe Fe S 57.742(5) 2_565 25_455 ?
Fe Fe S 122.258(5) 2_565 25_555 ?
Fe Fe O 135.000(2) 2_565 1_555 ?
Fe Fe O 45.0000(10) 2_565 1_565 ?
Fe Fe Fe 90.0000(16) 2_655 2_665 ?
Fe Fe S 122.258(5) 2_655 17_454 ?
Fe Fe S 57.742(5) 2_655 17_554 ?
Fe Fe S 122.258(5) 2_655 25_455 ?
Fe Fe S 57.742(5) 2_655 25_555 ?
Fe Fe O 45.0000(10) 2_655 1_555 ?
Fe Fe O 135.000(2) 2_655 1_565 ?
Fe Fe S 122.258(5) 2_665 17_454 ?
Fe Fe S 57.742(5) 2_665 17_554 ?
Fe Fe S 122.258(5) 2_665 25_455 ?
Fe Fe S 57.742(5) 2_665 25_555 ?
Fe Fe O 135.000(2) 2_665 1_555 ?
Fe Fe O 45.0000(10) 2_665 1_565 ?
S Fe S 98.018(5) 17_454 17_554 ?
S Fe S 81.982(15) 17_454 25_455 ?
S Fe S 180.000(15) 17_454 25_555 ?
S Fe O 90.000(6) 17_454 1_555 ?
S Fe O 90.000(6) 17_454 1_565 ?
S Fe S 180.000(15) 17_554 25_455 ?
S Fe S 81.982(15) 17_554 25_555 ?
S Fe O 90.000(6) 17_554 1_555 ?
S Fe O 90.000(6) 17_554 1_565 ?
S Fe S 98.018(5) 25_455 25_555 ?
S Fe O 90.000(6) 25_455 1_555 ?
S Fe O 90.000(6) 25_455 1_565 ?
S Fe O 90.000(6) 25_555 1_555 ?
S Fe O 90.000(6) 25_555 1_565 ?
O Fe O 180.000(3) 1_555 1_565 ?
Na S Na 75.703(9) 1_555 25_445 ?
Na S Na 75.703(9) 1_555 25_455 ?
Na S Na 75.703(9) 1_555 25_545 ?
Na S Na 75.703(9) 1_555 25_555 ?
Na S Fe 130.99(2) 1_555 17_445 ?
Na S Fe 130.99(2) 1_555 17_545 ?
Na S Fe 130.99(2) 1_555 18_545 ?
Na S Fe 130.99(2) 1_555 18_555 ?
Na S O 121.570(20) 1_555 17_445 ?
Na S O 121.570(20) 1_555 17_455 ?
Na S O 121.570(20) 1_555 17_545 ?
Na S O 121.570(20) 1_555 17_555 ?
Na S Na 86.5036(16) 25_445 25_455 ?
Na S Na 86.5036(16) 25_445 25_545 ?
Na S Na 151.405(2) 25_445 25_555 ?
Na S Fe 69.193(7) 25_445 17_445 ?
Na S Fe 132.780(7) 25_445 17_545 ?
Na S Fe 69.193(7) 25_445 18_545 ?
Na S Fe 132.780(7) 25_445 18_555 ?
Na S O 45.867(6) 25_445 17_445 ?
Na S O 97.429(6) 25_445 17_455 ?
Na S O 97.429(6) 25_445 17_545 ?
Na S O 162.728(6) 25_445 17_555 ?
Na S Na 151.405(2) 25_455 25_545 ?
Na S Na 86.5036(16) 25_455 25_555 ?
Na S Fe 69.193(7) 25_455 17_445 ?
Na S Fe 132.780(7) 25_455 17_545 ?
Na S Fe 132.780(7) 25_455 18_545 ?
Na S Fe 69.193(7) 25_455 18_555 ?
Na S O 97.429(6) 25_455 17_445 ?
Na S O 45.867(6) 25_455 17_455 ?
Na S O 162.728(6) 25_455 17_545 ?
Na S O 97.429(6) 25_455 17_555 ?
Na S Na 86.5036(16) 25_545 25_555 ?
Na S Fe 132.780(7) 25_545 17_445 ?
Na S Fe 69.193(7) 25_545 17_545 ?
Na S Fe 69.193(7) 25_545 18_545 ?
Na S Fe 132.780(7) 25_545 18_555 ?
Na S O 97.429(6) 25_545 17_445 ?
Na S O 162.728(6) 25_545 17_455 ?
Na S O 45.867(6) 25_545 17_545 ?
Na S O 97.429(6) 25_545 17_555 ?
Na S Fe 132.780(7) 25_555 17_445 ?
Na S Fe 69.193(7) 25_555 17_545 ?
Na S Fe 132.780(7) 25_555 18_545 ?
Na S Fe 69.193(7) 25_555 18_555 ?
Na S O 162.728(6) 25_555 17_445 ?
Na S O 97.429(6) 25_555 17_455 ?
Na S O 97.429(6) 25_555 17_545 ?
Na S O 45.867(6) 25_555 17_555 ?
Fe S Fe 98.018(5) 17_445 17_545 ?
Fe S Fe 64.516(5) 17_445 18_545 ?
Fe S Fe 64.516(5) 17_445 18_555 ?
Fe S O 96.392(4) 17_445 17_545 ?
Fe S O 96.392(4) 17_445 17_555 ?
Fe S Fe 64.516(5) 17_545 18_545 ?
Fe S Fe 64.516(5) 17_545 18_555 ?
Fe S O 96.392(4) 17_545 17_445 ?
Fe S O 96.392(4) 17_545 17_455 ?
Fe S Fe 98.018(5) 18_545 18_555 ?
Fe S O 96.392(4) 18_545 17_455 ?
Fe S O 96.392(4) 18_545 17_555 ?
Fe S O 96.392(4) 18_555 17_445 ?
Fe S O 96.392(4) 18_555 17_545 ?
O S O 74.092(3) 17_445 17_455 ?
O S O 74.092(3) 17_445 17_545 ?
O S O 116.860(4) 17_445 17_555 ?
O S O 116.860(4) 17_455 17_545 ?
O S O 74.092(3) 17_455 17_555 ?
O S O 74.092(3) 17_545 17_555 ?
Na O Na 180.00(3) 1_555 9_555 ?
Na O Fe 90.000(13) 1_555 1_545 ?
Na O Fe 90.000(13) 1_555 1_555 ?
Na O Fe 90.000(13) 1_555 2_555 ?
Na O Fe 90.000(13) 1_555 2_655 ?
Na O S 121.570(20) 1_555 17_444 ?
Na O S 121.570(20) 1_555 17_454 ?
Na O S 121.570(20) 1_555 17_544 ?
Na O S 121.570(20) 1_555 17_554 ?
Na O S 58.430(8) 1_555 25_445 ?
Na O S 58.430(8) 1_555 25_455 ?
Na O S 58.430(8) 1_555 25_545 ?
Na O S 58.430(8) 1_555 25_555 ?
Na O Fe 90.000(13) 9_555 1_545 ?
Na O Fe 90.000(13) 9_555 1_555 ?
Na O Fe 90.000(13) 9_555 2_555 ?
Na O Fe 90.000(13) 9_555 2_655 ?
Na O S 58.430(8) 9_555 17_444 ?
Na O S 58.430(8) 9_555 17_454 ?
Na O S 58.430(8) 9_555 17_544 ?
Na O S 58.430(8) 9_555 17_554 ?
Na O S 121.570(20) 9_555 25_445 ?
Na O S 121.570(20) 9_555 25_455 ?
Na O S 121.570(20) 9_555 25_545 ?
Na O S 121.570(20) 9_555 25_555 ?
Fe O Fe 180.000(3) 1_545 1_555 ?
Fe O Fe 90.0000(14) 1_545 2_555 ?
Fe O Fe 90.0000(14) 1_545 2_655 ?
Fe O S 52.954(4) 1_545 17_444 ?
Fe O S 127.046(5) 1_545 17_454 ?
Fe O S 52.954(4) 1_545 17_544 ?
Fe O S 127.046(5) 1_545 17_554 ?
Fe O S 52.954(4) 1_545 25_445 ?
Fe O S 127.046(5) 1_545 25_455 ?
Fe O S 52.954(4) 1_545 25_545 ?
Fe O S 127.046(5) 1_545 25_555 ?
Fe O Fe 90.0000(14) 1_555 2_555 ?
Fe O Fe 90.0000(14) 1_555 2_655 ?
Fe O S 127.046(5) 1_555 17_444 ?
Fe O S 52.954(4) 1_555 17_454 ?
Fe O S 127.046(5) 1_555 17_544 ?
Fe O S 52.954(4) 1_555 17_554 ?
Fe O S 127.046(5) 1_555 25_445 ?
Fe O S 52.954(4) 1_555 25_455 ?
Fe O S 127.046(5) 1_555 25_545 ?
Fe O S 52.954(4) 1_555 25_555 ?
Fe O Fe 180.000(3) 2_555 2_655 ?
Fe O S 52.954(4) 2_555 17_444 ?
Fe O S 52.954(4) 2_555 17_454 ?
Fe O S 127.046(5) 2_555 17_544 ?
Fe O S 127.046(5) 2_555 17_554 ?
Fe O S 52.954(4) 2_555 25_445 ?
Fe O S 52.954(4) 2_555 25_455 ?
Fe O S 127.046(5) 2_555 25_545 ?
Fe O S 127.046(5) 2_555 25_555 ?
Fe O S 127.046(5) 2_655 17_444 ?
Fe O S 127.046(5) 2_655 17_454 ?
Fe O S 52.954(4) 2_655 17_544 ?
Fe O S 52.954(4) 2_655 17_554 ?
Fe O S 127.046(5) 2_655 25_445 ?
Fe O S 127.046(5) 2_655 25_455 ?
Fe O S 52.954(4) 2_655 25_545 ?
Fe O S 52.954(4) 2_655 25_555 ?
S O S 74.092(3) 17_444 17_454 ?
S O S 74.092(3) 17_444 17_544 ?
S O S 116.860(4) 17_444 17_554 ?
S O S 63.140(9) 17_444 25_445 ?
S O S 105.908(10) 17_444 25_455 ?
S O S 105.908(10) 17_444 25_545 ?
S O S 180.000(10) 17_444 25_555 ?
S O S 116.860(4) 17_454 17_544 ?
S O S 74.092(3) 17_454 17_554 ?
S O S 105.908(10) 17_454 25_445 ?
S O S 63.140(9) 17_454 25_455 ?
S O S 180.000(10) 17_454 25_545 ?
S O S 105.908(10) 17_454 25_555 ?
S O S 74.092(3) 17_544 17_554 ?
S O S 105.908(10) 17_544 25_445 ?
S O S 180.000(10) 17_544 25_455 ?
S O S 63.140(9) 17_544 25_545 ?
S O S 105.908(10) 17_544 25_555 ?
S O S 180.000(10) 17_554 25_445 ?
S O S 105.908(10) 17_554 25_455 ?
S O S 105.908(10) 17_554 25_545 ?
S O S 63.140(9) 17_554 25_555 ?
S O S 74.092(3) 25_445 25_455 ?
S O S 74.092(3) 25_445 25_545 ?
S O S 116.860(4) 25_445 25_555 ?
S O S 116.860(4) 25_455 25_545 ?
S O S 74.092(3) 25_455 25_555 ?
S O S 74.092(3) 25_545 25_555 ?


#=============================================================================

# The following lines are used to test the character set of files sent by     
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_exptl_crystal_colour            black
_chemical_properties_physical    Moisture-sensitive
