# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Mo2O11Zn3
_database_code_depnum_ccdc_archive 'CCDC 2542982'
loop_
_audit_author_name
_audit_author_address
'Paul Smith'
;Valparaiso University
United States of America
;
_audit_update_record             
;
2026-06-01 deposited with the CCDC.	2026-06-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H4 Mo2 O11 Zn3'
_chemical_formula_weight         568.02
_chemical_melting_point          ?
# end Validation Reply Form
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.0852 0.9160 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0154 0.0086 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.1469 1.8803 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   6.140
_cell_length_b                   6.140
_cell_length_c                   21.583
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     704.7
_cell_formula_units_Z            3
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.536
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    4.016
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'Microcrystal dispersion in grease'
_exptl_crystal_F_000             798
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            212
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        29.868
_diffrn_reflns_theta_max         31.167
_diffrn_reflns_theta_min         3.307
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'JUNGFRAU 4M pixel array detector'
_diffrn_measurement_method       'serial femtosecond crystallography (SFX)'
_diffrn_radiation_type           XFEL
_diffrn_radiation_wavelength     0.830
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                196
_reflns_number_total             212
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        
;
CCTBX: Grosse-Kunstleve RW, Sauter NK, Moriarty NW, Adams PD: The Computational
Crystallography Toolbox: crystallographic algorithms in a reusable software
framework. J Appl Crystallogr. 2002, 35: 126-136. 10.1107/S0021889801017824.

DIALS: Waterman DG, Winter G, Parkhurst JM, Fuentes-Montero L, Hattne J,
Brewster A, Sauter NK, Evans G. CCP4 Newsletter on Protein Crystallography 49,
16-19 (2013).

cctbx.small_cell: Brewster AS, Sawaya MR, Rodriguez J, Hattne J, Echols N,
McFarlane HT, Cascio D, Adams PD, Eisenberg DS, Sauter NK. Acta Cryst. D71,
357-366 (2015). 10.1107/S1399004714026145.
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXL-2019/2 (Sheldrick, 2019)'
_refine_diff_density_max         1.928
_refine_diff_density_min         -1.753
_refine_diff_density_rms         0.461
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         212
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0856
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1691P)²+1.8231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2251
_refine_special_details          
;
 Refined as a 2-component twin.
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.333333 0.666667 0.75388(12) 0.0589(10) Uani 1 6 d S T P . .
Zn2 Zn 0.333333 0.166667 0.666667 0.0650(12) Uani 1 4 d S T P . .
O3 O 0.5000(12) 0.5000(12) 0.7250(7) 0.068(3) Uani 1 2 d S T P . .
O4 O 0.000000 0.000000 0.7114(10) 0.059(4) Uani 1 6 d DS T P . .
H4 H 0.000000 0.000000 0.7499(15) 0.070 Uiso 1 6 d DS U P . .
O5 O 0.333333 0.666667 0.832(2) 0.115(9) Uani 1 6 d S T P . .
O6 O 0.666667 0.333333 0.833333 0.064(6) Uani 1 12 d DS T P . .
H6 H 0.720(4) 0.440(8) 0.8612(9) 0.096 Uiso 0.3333 2 d DS U P . -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mo1 O3 1.879(13) 3_565 ?
Mo1 O3 1.879(13) 2_665 ?
Mo1 O3 1.879(13) . ?
Mo1 O5 1.69(5) . ?
Zn2 Zn2 3.0700 2_655 ?
Zn2 Zn2 3.0700 2 ?
Zn2 Zn2 3.0700 3 ?
Zn2 Zn2 3.0700 3_665 ?
Zn2 O3 2.174(10) 26_456 ?
Zn2 O3 2.174(10) 25_556 ?
Zn2 O3 2.174(10) . ?
Zn2 O3 2.174(10) 2_655 ?
Zn2 O4 2.018(11) 25_556 ?
Zn2 O4 2.018(11) . ?
O4 H4 0.83(2) . ?
O6 H6 0.83(2) 2_655 ?
O6 H6 0.83(2) 3_665 ?
O6 H6 0.83(2) 31_656 ?
O6 H6 0.83(2) 16_546 ?
O6 H6 0.83(2) 33_546 ?
O6 H6 0.83(2) . ?

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
O3 Mo1 O3 109.6(4) 3_565 2_665 ?
O3 Mo1 O3 109.6(4) 3_565 . ?
O3 Mo1 O3 109.6(4) 2_665 . ?
O5 Mo1 O3 109.4(4) . . ?
O5 Mo1 O3 109.4(4) . 2_665 ?
O5 Mo1 O3 109.4(4) . 3_565 ?
Zn2 Zn2 Zn2 180.0 2 2_655 ?
Zn2 Zn2 Zn2 120.0 3 2_655 ?
Zn2 Zn2 Zn2 180.0 3 3_665 ?
Zn2 Zn2 Zn2 60.0 3_665 2_655 ?
Zn2 Zn2 Zn2 60.0 2 3 ?
Zn2 Zn2 Zn2 120.0 2 3_665 ?
O3 Zn2 Zn2 90.0(3) . 2 ?
O3 Zn2 Zn2 45.1(3) . 3_665 ?
O3 Zn2 Zn2 90.0(3) . 2_655 ?
O3 Zn2 Zn2 45.1(3) 26_456 2 ?
O3 Zn2 Zn2 90.0(3) 2_655 3_665 ?
O3 Zn2 Zn2 134.9(3) 2_655 2 ?
O3 Zn2 Zn2 45.1(3) 2_655 2_655 ?
O3 Zn2 Zn2 45.1(3) 25_556 3 ?
O3 Zn2 Zn2 90.0(3) 26_456 3_665 ?
O3 Zn2 Zn2 134.9(3) . 3 ?
O3 Zn2 Zn2 90.0(3) 25_556 2_655 ?
O3 Zn2 Zn2 90.0(3) 26_456 3 ?
O3 Zn2 Zn2 134.9(3) 26_456 2_655 ?
O3 Zn2 Zn2 90.0(3) 2_655 3 ?
O3 Zn2 Zn2 134.9(3) 25_556 3_665 ?
O3 Zn2 Zn2 90.0(3) 25_556 2 ?
O3 Zn2 O3 90.2(7) . 26_456 ?
O3 Zn2 O3 180.0(4) 25_556 . ?
O3 Zn2 O3 89.8(7) 25_556 26_456 ?
O3 Zn2 O3 90.2(7) 25_556 2_655 ?
O3 Zn2 O3 89.8(7) . 2_655 ?
O3 Zn2 O3 180.0 26_456 2_655 ?
O4 Zn2 Zn2 139.5(4) . 3_665 ?
O4 Zn2 Zn2 40.5(4) 25_556 2_655 ?
O4 Zn2 Zn2 139.5(4) 25_556 3 ?
O4 Zn2 Zn2 40.5(4) . 2 ?
O4 Zn2 Zn2 40.5(4) 25_556 3_665 ?
O4 Zn2 Zn2 40.5(4) . 3 ?
O4 Zn2 Zn2 139.5(4) . 2_655 ?
O4 Zn2 Zn2 139.5(4) 25_556 2 ?
O4 Zn2 O3 94.6(5) . 2_655 ?
O4 Zn2 O3 94.6(5) 25_556 25_556 ?
O4 Zn2 O3 85.4(5) 25_556 . ?
O4 Zn2 O3 85.4(5) . 26_456 ?
O4 Zn2 O3 94.6(5) . . ?
O4 Zn2 O3 94.6(5) 25_556 26_456 ?
O4 Zn2 O3 85.4(5) 25_556 2_655 ?
O4 Zn2 O3 85.4(5) . 25_556 ?
O4 Zn2 O4 180.0(11) . 25_556 ?
Mo1 O3 Zn2 125.2(4) . . ?
Mo1 O3 Zn2 125.2(4) . 3_665 ?
Zn2 O3 Zn2 89.8(5) . 3_665 ?
Zn2 O4 Zn2 99.0(7) 2 3 ?
Zn2 O4 Zn2 99.0(7) . 2 ?
Zn2 O4 Zn2 99.0(7) . 3 ?
Zn2 O4 H4 118.6(6) . . ?
Zn2 O4 H4 118.6(6) 2 . ?
Zn2 O4 H4 118.6(6) 3 . ?
H6 O6 H6 73(5) 2_655 3_665 ?
H6 O6 H6 107(5) 16_546 3_665 ?
H6 O6 H6 107(5) 2_655 33_546 ?
H6 O6 H6 73(5) 16_546 33_546 ?
H6 O6 H6 107(5) . 16_546 ?
H6 O6 H6 73(5) . 3_665 ?
H6 O6 H6 180.00(3) . 31_656 ?
H6 O6 H6 107(5) 31_656 3_665 ?
H6 O6 H6 73(5) 16_546 31_656 ?
H6 O6 H6 107(5) . 33_546 ?
H6 O6 H6 73(5) . 2_655 ?
H6 O6 H6 73(5) 31_656 33_546 ?
H6 O6 H6 180.0(17) 16_546 2_655 ?
H6 O6 H6 180.0 3_665 33_546 ?
H6 O6 H6 107(5) 31_656 2_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mo1 O3 Zn2 0.3(12) 3_565 . . . ?
O3 Mo1 O3 Zn2 119.91(14) 3_565 . . 3_665 ?
O3 Mo1 O3 Zn2 -0.3(12) 2_665 . . 3_665 ?
O3 Mo1 O3 Zn2 -119.91(14) 2_665 . . . ?
O5 Mo1 O3 Zn2 120.2(6) . . . . ?
O5 Mo1 O3 Zn2 -120.2(6) . . . 3_665 ?

# start Validation Reply Form
_vrf_ABSTY01_Mo2O11Zn3           
;
PROBLEM: The absorption correction should be one of the following
RESPONSE: For XFEL, this response is 'none'.
;
_vrf_DIFF003_Mo2O11Zn3           
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: This item asks for the goniometer type, which does not apply for
fixed-target serial diffraction.
;
_vrf_EXPT009_Mo2O11Zn3           
;
PROBLEM: No crystal dimensions have been given
RESPONSE: A suspension of microcrystals in grease were used.
;
_vrf_PLAT183_Mo2O11Zn3           
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: Unit cells were determined by the Findexer method (Paley et al.,
2025: doi:10.1063/4.0001055). The Findexer input data were 500 frequently
observed spot pairs. There is no simple conversion to a number of reflections. 
;
_vrf_PLAT184_Mo2O11Zn3           
;
PROBLEM: Missing _cell_measurement_theta_min   Value ....     Please Do !  
RESPONSE: See previous response
;
_vrf_PLAT185_Mo2O11Zn3           
;
PROBLEM: Missing _cell_measurement_theta_max   Value ....     Please Do !  
RESPONSE: See previous response
;
_vrf_PLAT881_Mo2O11Zn3           
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !  
RESPONSE: Not possible due to the need for merging the highly redundant serial
data.
;
_vrf_RADNT01_Mo2O11Zn3           
;
PROBLEM: The radiation type should contain one of the following
RESPONSE: We reported the radiation type as 'XFEL'.
;



####################################################################### 
# 
# 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_zn3mo2o11
_database_code_depnum_ccdc_archive 'CCDC 2542983'
loop_
_audit_author_name
_audit_author_address
'Paul Smith'
;Valparaiso University
United States of America
;
_audit_update_record             
;
2026-03-31 deposited with the CCDC.	2026-06-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_zn3mo2o11           
;
PROBLEM: D-H Bond Without Acceptor  O004     --Hx       .     Please Check
RESPONSE: Proton fills tetrahedral hole contingent on Zn site vacancies
;
# Added during the CSD deposition process: Tuesday 31 March 2026 08:34 PM
# end Validation Reply Form

_gsas_GSASII_version             5789
_pd_block_id                     2026-03-31T14:31|zn3mo2o11|SmithPaul|POWGEN
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2026-03-31T14:31

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          
; ?
;
_pd_proc_ls_special_details      
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# 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             ?

_pd_char_colour                  ? # use ICDD colour descriptions

_pd_proc_info_datetime           2026-03-31T14:31
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_goodness_of_fit_all   2.145
_refine_ls_shift/su_max          0.0050

# OVERALL WEIGHTED R-FACTOR
_refine_ls_wR_factor_obs         0.02374

# Standard version of Phase_Template template follows
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    298

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS-II



# phase info for all h's with updated water follows
_pd_phase_name                   "all h's with updated water"
_cell_length_a                   6.14252(24)
_cell_length_b                   6.14252
_cell_length_c                   21.5889(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     705.431(27)
_exptl_crystal_density_diffrn    3.7889
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 m'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 y-x,-x,z
4 y-x,y,z
5 -y,-x,z
6 x,x-y,z
7 -x,-y,-z
8 y,y-x,-z
9 x-y,x,-z
10 x-y,-y,-z
11 y,x,-z
12 -x,y-x,-z
13 2/3+x,1/3+y,1/3+z
14 2/3-y,1/3+x-y,1/3+z
15 2/3+y-x,1/3-x,1/3+z
16 2/3+y-x,1/3+y,1/3+z
17 2/3-y,1/3-x,1/3+z
18 2/3+x,1/3+x-y,1/3+z
19 2/3-x,1/3-y,1/3-z
20 2/3+y,1/3+y-x,1/3-z
21 2/3+x-y,1/3+x,1/3-z
22 2/3+x-y,1/3-y,1/3-z
23 2/3+y,1/3+x,1/3-z
24 2/3-x,1/3+y-x,1/3-z
25 1/3+x,2/3+y,2/3+z
26 1/3-y,2/3+x-y,2/3+z
27 1/3+y-x,2/3-x,2/3+z
28 1/3+y-x,2/3+y,2/3+z
29 1/3-y,2/3-x,2/3+z
30 1/3+x,2/3+x-y,2/3+z
31 1/3-x,2/3-y,2/3-z
32 1/3+y,2/3+y-x,2/3-z
33 1/3+x-y,2/3+x,2/3-z
34 1/3+x-y,2/3-y,2/3-z
35 1/3+y,2/3+x,2/3-z
36 1/3-x,2/3+y-x,2/3-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
Mo00 Mo 0.00000 0.00000 0.08718 1.0000 Uani 0.1094 6
Zn00 Zn 0.50000 0.00000 0.00000 0.8342 Uani 0.0528 9
O003 O 0.50000 0.50000 0.27480 1.0000 Uani 0.0742 18
O004 O 0.00000 0.00000 0.28810 1.0000 Uani 0.0527 6
H004 H 0.00000 0.00000 0.24303 1.0000 Uani 0.0496 6
O2 O 0.00000 0.00000 0.16700 1.0000 Uani 0.1624 6
O1 O 0.00000 0.00000 0.50000 1.0000 Uani 0.0801 3
H2O1-2 H 0.38888 0.61112 0.20391 0.3333 Uani 0.1264 18
Hx H 0.00000 0.00000 0.33500 0.5000 Uani 0.5925 6


loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
H 14.999 0.493 0.3229 0.1402 0.0408 10.5109 26.1257 3.1424 57.7997 0.003
-0.3741
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
Mo 6 3.7025 17.2356 12.8876 3.7429 0.2772 1.0958 11.004 61.6584 4.3875 0.6715
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
O 33 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
Zn 7.508 14.0743 7.0318 5.1652 2.41 3.2655 0.2333 10.3163 58.7097 1.3041 0.568
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            3
_chemical_formula_sum            'H5 Mo2 O11 Zn2.503'
_chemical_formula_weight         536.54

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo00 O003 1.87795 1_555 19_555 yes
Mo00 O003 1.87795 1_555 20_455 yes
Mo00 O003 1.87795 1_555 21_445 yes
Mo00 O2 1.72323 1_555 1_555 yes
Zn00 O003 2.1774 1_555 19_555 yes
Zn00 O003 2.1774 1_555 21_545 yes
Zn00 O003 2.1774 1_555 25_544 yes
Zn00 O003 2.1774 1_555 27_554 yes
Zn00 O004 2.02431 1_555 19_555 yes
Zn00 O004 2.02431 1_555 25_544 yes
Zn00 Hx 1.77356 1_555 19_555 yes
Zn00 Hx 1.77356 1_555 25_544 yes
O003 Mo00 1.87795 1_555 19_555 yes
O003 Zn00 2.1774 1_555 13_455 yes
O003 Zn00 2.1774 1_555 14_555 yes
O004 Zn00 2.02431 1_555 13_455 yes
O004 Zn00 2.02431 1_555 14_445 yes
O004 Zn00 2.02431 1_555 15_555 yes
O004 H004 0.97301 1_555 1_555 yes
O004 Hx 1.01252 1_555 1_555 yes
H004 O004 0.97301 1_555 1_555 yes
H004 O2 1.64141 1_555 1_555 yes
O2 Mo00 1.72323 1_555 1_555 yes
O2 H004 1.64141 1_555 1_555 yes
O1 H2O1-2 0.99786 1_555 13_445 yes
O1 H2O1-2 0.99786 1_555 14_555 yes
O1 H2O1-2 0.99786 1_555 15_455 yes
O1 H2O1-2 0.99786 1_555 31_555 yes
O1 H2O1-2 0.99786 1_555 32_445 yes
O1 H2O1-2 0.99786 1_555 33_545 yes
H2O1-2 O1 0.99786 1_555 25_554 yes
H2O1-2 H2O1-2 1.02359 1_555 2_665 yes
H2O1-2 H2O1-2 1.02359 1_555 3_565 yes
Hx Zn00 1.77356 1_555 13_455 yes
Hx Zn00 1.77356 1_555 14_445 yes
Hx Zn00 1.77356 1_555 15_555 yes
Hx O004 1.01252 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 Mo00 O003 109.714 19_555 1_555 20_455 yes
O003 Mo00 O003 109.714 19_555 1_555 21_445 yes
O003 Mo00 O003 109.714 20_455 1_555 21_445 yes
O003 Mo00 O2 109.228 19_555 1_555 1_555 yes
O003 Mo00 O2 109.228 20_455 1_555 1_555 yes
O003 Mo00 O2 109.228 21_445 1_555 1_555 yes
Hx Zn00 Hx 180 19_555 1_555 25_544 yes
H004 O004 Hx 180 1_555 1_555 1_555 yes
H2O1-2 O1 H2O1-2 61.713 13_445 1_555 14_555 yes
H2O1-2 O1 H2O1-2 61.713 13_445 1_555 15_455 yes
H2O1-2 O1 H2O1-2 61.713 14_555 1_555 15_455 yes
H2O1-2 O1 H2O1-2 180 13_445 1_555 31_555 yes
H2O1-2 O1 H2O1-2 118.287 14_555 1_555 31_555 yes
H2O1-2 O1 H2O1-2 118.287 15_455 1_555 31_555 yes
H2O1-2 O1 H2O1-2 118.287 13_445 1_555 32_445 yes
H2O1-2 O1 H2O1-2 180 14_555 1_555 32_445 yes
H2O1-2 O1 H2O1-2 118.287 15_455 1_555 32_445 yes
H2O1-2 O1 H2O1-2 61.713 31_555 1_555 32_445 yes
H2O1-2 O1 H2O1-2 118.287 13_445 1_555 33_545 yes
H2O1-2 O1 H2O1-2 118.287 14_555 1_555 33_545 yes
H2O1-2 O1 H2O1-2 180 15_455 1_555 33_545 yes
H2O1-2 O1 H2O1-2 61.713 31_555 1_555 33_545 yes
H2O1-2 O1 H2O1-2 61.713 32_445 1_555 33_545 yes
O1 H2O1-2 H2O1-2 59.143 25_554 1_555 2_665 yes
O1 H2O1-2 H2O1-2 59.143 25_554 1_555 3_565 yes
H2O1-2 H2O1-2 H2O1-2 60 2_665 1_555 3_565 yes
Zn00 Hx Zn00 119.959 13_455 1_555 14_445 yes
Zn00 Hx Zn00 119.959 13_455 1_555 15_555 yes
Zn00 Hx Zn00 119.959 14_445 1_555 15_555 yes
Zn00 Hx O004 88.838 13_455 1_555 1_555 yes
Zn00 Hx O004 88.838 14_445 1_555 1_555 yes
Zn00 Hx O004 88.838 15_555 1_555 1_555 yes
_pd_proc_ls_pref_orient_corr     
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_pd_proc_ls_profile_function     
;
Von Dreele-Jorgenson-Windsor function parameters
   alpha, beta-0, beta-1, beta-q, sig-0, sig-1, sig-2, sig-q, X, Y:
    0.169, 0.009, -0.019, 0.094, -55.983, -419.624, 198.225, 320.857, 0.000, 0.000, 

;

# Project-specific version of Template template follows

_exptl_special_details           ?
_pd_proc_info_excluded_regions   ?
_pd_instr_location               ?
_pd_calibration_special_details  ?
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  POWGEN
_diffrn_detector                 ?
_diffrn_detector_type            ?
_pd_meas_scan_method             ?
_pd_meas_special_details         ?
_computing_data_collection       ?
_computing_data_reduction        ?
_pd_proc_info_data_reduction     ?
_diffrn_radiation_monochromator  ?
_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?
_pd_spec_size_axial              ?
_pd_spec_size_equat              ?
_pd_spec_size_thick              ?
_pd_spec_mounting                ?
_pd_spec_mount_mode              ?
_pd_spec_shape                   ?
_refine_ls_R_F_factor            0.08002
_refine_ls_R_Fsqd_factor         0.10665
_pd_proc_ls_prof_R_factor        0.01641
_pd_proc_ls_prof_wR_factor       0.02374
_gsas_proc_ls_prof_R_B_factor    0.02691
_gsas_proc_ls_prof_wR_B_factor   0.03749
_pd_proc_ls_prof_wR_expected     0.01109
_diffrn_radiation_probe          neutron
_pd_meas_2theta_fixed            90.000
_pd_proc_ls_background_function  
;
Background function: "chebyschev-1" function with 7 terms:
    128.37(17), 12.50(31), -1.67(28), 1.21(26), -0.16(24), 0.55(20), 
    0.15(14), 
;
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             31
_reflns_limit_h_min              0
_reflns_limit_h_max              3
_reflns_limit_k_min              0
_reflns_limit_k_max              1
_reflns_limit_l_min              -11
_reflns_limit_l_max              12
_reflns_d_resolution_low         7.196
_reflns_d_resolution_high        1.676

# POWDER DATA TABLE
_pd_meas_number_of_points        3935

loop_
_pd_meas_time_of_flight
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
11460.13965 29.175594 0 0 0
11469.30719 29.2710641 0 0 0
11478.48206 29.1041374 0 0 0
11487.66427 30.9697951 0 0 0
11496.85382 31.7373369 0 0 0
11506.05073 32.1770801 0 0 0
11515.25499 33.6282625 0 0 0
11524.46662 33.9236738 0 0 0
11533.68561 35.4665153 0 0 0
11542.91198 35.2237765 0 0 0
11552.14573 35.5804407 0 0 0
11561.38687 36.6801494 0 0 0
11570.63540 36.5875456 0 0 0
11579.89133 36.7259299 0 0 0
11589.15466 37.848736 0 0 0
11598.42540 36.5515886 0 0 0
11607.70356 37.4885312 0 0 0
11616.98914 37.8093079 0 0 0
11626.28215 37.9501885 0 0 0
11635.58259 37.9877497 0 0 0
11644.89047 37.9904428 0 0 0
11654.20580 38.6303687 0 0 0
11663.52858 36.5322446 0 0 0
11672.85882 36.9244347 0 0 0
11682.19652 37.1473396 0 0 0
11691.54169 37.3223679 0 0 0
11700.89434 37.02635 0 0 0
11710.25446 37.5493448 0 0 0
11719.62208 37.7939991 0 0 0
11728.99719 37.9772836 0 0 0
11738.37980 38.1078453 0 0 0
11747.76991 37.6851376 0 0 0
11757.16754 38.6290542 0 0 0
11766.57268 38.6985681 0 0 0
11775.98535 39.0768101 0 0 0
11785.40555 38.8780923 0 0 0
11794.83328 39.5804155 0 0 0
11804.26856 38.6806755 0 0 0
11813.71138 39.4786482 0 0 0
11823.16176 39.004834 0 0 0
11832.61969 38.396355 0 0 0
11842.08519 39.5256986 0 0 0
11851.55827 40.104751 0 0 0
11861.03892 40.0820532 0 0 0
11870.52716 39.6834522 0 0 0
11880.02298 40.3963152 0 0 0
11889.52640 39.9346502 0 0 0
11899.03743 39.9348728 0 0 0
11908.55606 40.6192745 0 0 0
11918.08231 40.5750939 0 0 0
11927.61618 40.9438445 0 0 0
11937.15767 41.9077697 0 0 0
11946.70680 42.1643335 0 0 0
11956.26357 42.9619464 0 0 0
11965.82798 42.5831473 0 0 0
11975.40004 43.189139 0 0 0
11984.97976 43.7671514 0 0 0
11994.56714 42.3925108 0 0 0
12004.16219 42.4657058 0 0 0
12013.76492 44.0191183 0 0 0
12023.37533 43.6983219 0 0 0
12032.99342 43.701711 0 0 0
12042.61922 44.8001036 0 0 0
12052.25271 43.1322089 0 0 0
12061.89390 42.6684233 0 0 0
12071.54281 42.6116543 0 0 0
12081.19944 41.6407138 0 0 0
12090.86380 41.4628938 0 0 0
12100.53588 41.6952127 0 0 0
12110.21570 40.8497794 0 0 0
12119.90327 41.2636372 0 0 0
12129.59858 41.1419822 0 0 0
12139.30165 41.6335252 0 0 0
12149.01248 41.7931982 0 0 0
12158.73108 41.2400578 0 0 0
12168.45746 41.8417747 0 0 0
12178.19161 41.1944575 0 0 0
12187.93356 41.7605864 0 0 0
12197.68329 41.5556229 0 0 0
12207.44083 41.6741766 0 0 0
12217.20617 42.2637671 0 0 0
12226.97932 41.3391626 0 0 0
12236.76029 41.8666954 0 0 0
12246.54908 41.7009989 0 0 0
12256.34571 41.2586001 0 0 0
12266.15017 41.9972829 0 0 0
12275.96247 41.7320148 0 0 0
12285.78263 42.2661666 0 0 0
12295.61064 43.0518622 0 0 0
12305.44651 43.041183 0 0 0
12315.29025 44.0979486 0 0 0
12325.14186 43.46615 0 0 0
12335.00136 44.5171822 0 0 0
12344.86874 44.1759386 0 0 0
12354.74401 44.0075651 0 0 0
12364.62719 44.7452778 0 0 0
12374.51827 45.0656782 0 0 0
12384.41727 44.2755286 0 0 0
12394.32418 45.0675002 0 0 0
12404.23902 45.7137019 0 0 0
12414.16178 45.0806819 0 0 0
12424.09249 44.9540394 0 0 0
12434.03114 44.2666507 0 0 0
12443.97774 44.4732568 0 0 0
12453.93230 45.2625407 0 0 0
12463.89482 45.1916991 0 0 0
12473.86531 45.7295269 0 0 0
12483.84378 45.1163859 0 0 0
12493.83023 44.7010887 0 0 0
12503.82466 46.2177823 0 0 0
12513.82710 46.0148145 0 0 0
12523.83753 45.0850116 0 0 0
12533.85597 44.696328 0 0 0
12543.88243 45.3352119 0 0 0
12553.91690 45.5891091 0 0 0
12563.95941 45.6513733 0 0 0
12574.00994 44.7592603 0 0 0
12584.06852 44.7659878 0 0 0
12594.13514 44.1133255 0 0 0
12604.20982 44.3635445 0 0 0
12614.29256 44.1839766 0 0 0
12624.38336 44.547089 0 0 0
12634.48223 44.072761 0 0 0
12644.58918 44.724413 0 0 0
12654.70422 44.9758316 0 0 0
12664.82735 44.9107491 0 0 0
12674.95857 45.435468 0 0 0
12685.09790 45.106634 0 0 0
12695.24535 46.2509358 0 0 0
12705.40091 45.390731 0 0 0
12715.56459 45.3990002 0 0 0
12725.73640 45.093184 0 0 0
12735.91635 45.9215218 0 0 0
12746.10445 45.9324459 0 0 0
12756.30069 45.8905465 0 0 0
12766.50509 46.3946806 0 0 0
12776.71765 46.1316848 0 0 0
12786.93839 45.485013 0 0 0
12797.16730 45.9979201 0 0 0
12807.40439 46.713128 0 0 0
12817.64967 46.960835 0 0 0
12827.90315 47.7019516 0 0 0
12838.16482 47.535808 0 0 0
12848.43471 46.5373167 0 0 0
12858.71282 46.0750207 0 0 0
12868.99914 45.4578032 0 0 0
12879.29369 46.1648948 0 0 0
12889.59648 46.006794 0 0 0
12899.90751 45.8349071 0 0 0
12910.22679 46.0166219 0 0 0
12920.55433 46.7870604 0 0 0
12930.89012 46.2848542 0 0 0
12941.23418 45.826144 0 0 0
12951.58652 45.9797177 0 0 0
12961.94714 46.0593946 0 0 0
12972.31605 46.0346934 0 0 0
12982.69325 45.3620088 0 0 0
12993.07875 45.4796953 0 0 0
13003.47256 45.9742994 0 0 0
13013.87469 45.917001 0 0 0
13024.28514 45.6398277 0 0 0
13034.70391 46.7822698 0 0 0
13045.13102 47.0782964 0 0 0
13055.56647 47.0721517 0 0 0
13066.01027 47.9915028 0 0 0
13076.46242 49.2860927 0 0 0
13086.92294 49.6026976 0 0 0
13097.39182 48.6225101 0 0 0
13107.86907 50.3505046 0 0 0
13118.35471 52.1553267 0 0 0
13128.84874 51.7873153 0 0 0
13139.35116 49.6654285 0 0 0
13149.86198 49.003853 0 0 0
13160.38121 49.9279054 0 0 0
13170.90885 51.8960722 0 0 0
13181.44492 50.9054037 0 0 0
13191.98941 50.2466601 0 0 0
13202.54234 49.4857243 0 0 0
13213.10371 49.6715788 0 0 0
13223.67353 49.1366472 0 0 0
13234.25181 48.5594608 0 0 0
13244.83855 48.8081871 0 0 0
13255.43375 48.8628377 0 0 0
13266.03743 49.7484842 0 0 0
13276.64960 50.5265024 0 0 0
13287.27025 50.178304 0 0 0
13297.89940 49.128702 0 0 0
13308.53705 48.542082 0 0 0
13319.18322 49.2521471 0 0 0
13329.83789 49.7220928 0 0 0
13340.50110 49.3668837 0 0 0
13351.17283 48.2108225 0 0 0
13361.85310 48.8579911 0 0 0
13372.54191 47.9243331 0 0 0
13383.23927 48.3420761 0 0 0
13393.94519 48.3852573 0 0 0
13404.65967 49.4339329 0 0 0
13415.38273 48.1197903 0 0 0
13426.11436 48.4281191 0 0 0
13436.85458 48.0691376 0 0 0
13447.60339 48.7066812 0 0 0
13458.36080 48.7338646 0 0 0
13469.12681 48.1427983 0 0 0
13479.90144 48.5854894 0 0 0
13490.68468 48.3580404 0 0 0
13501.47655 49.1929618 0 0 0
13512.27706 50.5291228 0 0 0
13523.08620 50.3967316 0 0 0
13533.90399 51.1620608 0 0 0
13544.73043 49.7239706 0 0 0
13555.56554 48.9988977 0 0 0
13566.40931 48.9883045 0 0 0
13577.26176 48.9144405 0 0 0
13588.12289 48.6204131 0 0 0
13598.99270 48.203715 0 0 0
13609.87121 48.4742184 0 0 0
13620.75843 48.0940886 0 0 0
13631.65435 49.0859007 0 0 0
13642.55899 49.7002901 0 0 0
13653.47235 50.1155477 0 0 0
13664.39445 50.964928 0 0 0
13675.32528 51.7438234 0 0 0
13686.26485 51.5504712 0 0 0
13697.21317 51.3242152 0 0 0
13708.17026 52.4703885 0 0 0
13719.13611 51.6180596 0 0 0
13730.11073 52.1120349 0 0 0
13741.09413 51.0284771 0 0 0
13752.08631 51.430356 0 0 0
13763.08729 50.7204239 0 0 0
13774.09707 50.5623138 0 0 0
13785.11566 51.4200899 0 0 0
13796.14306 50.7018332 0 0 0
13807.17928 50.7800658 0 0 0
13818.22433 50.4615518 0 0 0
13829.27822 50.2957569 0 0 0
13840.34095 50.2560753 0 0 0
13851.41252 49.4991883 0 0 0
13862.49296 49.404135 0 0 0
13873.58226 50.4867244 0 0 0
13884.68043 51.1974401 0 0 0
13895.78747 50.8155374 0 0 0
13906.90341 49.6654386 0 0 0
13918.02823 49.7498637 0 0 0
13929.16196 50.239376 0 0 0
13940.30459 49.8541735 0 0 0
13951.45613 50.0275053 0 0 0
13962.61660 49.9337609 0 0 0
13973.78599 51.4795223 0 0 0
13984.96432 51.0148771 0 0 0
13996.15159 49.9949578 0 0 0
14007.34780 50.3147923 0 0 0
14018.55298 49.5739224 0 0 0
14029.76712 49.013662 0 0 0
14040.99023 49.627853 0 0 0
14052.22232 50.2557023 0 0 0
14063.46339 50.2363256 0 0 0
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