# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_single_phase
_audit_block_doi                 10.25505/fiz.icsd.cc26hrvb
_database_code_depnum_ccdc_archive 'CCDC 2040942'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0CC06086K 2020
loop_
_audit_author_name
_audit_author_address
'Takuji Ikeda'
;National Institute of Advanced Industrial Science and Technology, AIST Tohoku
Japan
;
_audit_update_record             
;
2020-10-28 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            GAM-3
# Get _chemical_formula_moiety using checkCIF
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'Al12 O67.44 P12'
_chemical_formula_weight         1774.44
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.2130 0.2455 'International Tables for Crystallography, Vol. C'
O O 0.0492 0.0322 'International Tables for Crystallography, Vol. C'
P P 0.2955 0.4335 'International Tables for Crystallography, Vol. C'
N N 0.0311 0.0180 'International Tables for Crystallography, Vol. C'
C C 0.0181 0.0091 'International Tables for Crystallography, Vol. C'
H H 0.0000 0.0000 'International Tables for Crystallography, Vol. C'

#===============================================================================
# 6. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
_space_group_IT_number           18

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x+1/2,y+1/2,-z
4 x+1/2,-y+1/2,-z

_cell_length_a                   15.0698(6)
_cell_length_b                   17.9944(4)
_cell_length_c                   5.03671(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1365.81(6)
# If checkCIF gives a different Z value, change both
# _chemical_formula_sum and _chemical_formula_weight.
_cell_formula_units_Z            1
_cell_measurement_temperature    298

_cell_special_details            ?

_exptl_crystal_density_diffrn    2.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             914.21
_exptl_crystal_description       rod

# 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              transmission

_pd_spec_shape                   cylinder

_pd_char_particle_morphology     rod
_pd_char_colour                  white

# 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             298

_exptl_absorpt_coefficient_mu    ?
# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_correction_type   ? # include if applicable
_exptl_absorpt_process_details   ? # include if applicable
_exptl_absorpt_correction_T_min  ? # include if applicable
_exptl_absorpt_correction_T_max  ? # include if applicable

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

# 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                   'Sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_measurement_device_type  'Bruker D8-Advance'
_diffrn_detector                 'Bruker VANTECH-1'
_diffrn_detector_type            PSD

_pd_meas_scan_method             cont # options are 'step', 'cont',
#' 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;

_diffrn_radiation_wavelength     1.540590
_diffrn_radiation_monochromator  Ge(111)

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

_pd_meas_number_of_points        5965
_pd_meas_2theta_range_min        3.0000
_pd_meas_2theta_range_max        100.1064
_pd_meas_2theta_range_inc        0.0160

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

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

# 8. REFINEMENT DATA

# 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_calc_method                  'Rietveld Refinement'

_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_background_function  'composite background function'
_pd_proc_ls_pref_orient_corr     
; ?
;
# Replace '; ?' with the following four lines for the March-Dollase function:
#; $P_k = \sum_{j=1}^{m_k} \frac{1}{m_k}
#\left( r^2 \cos^2 \alpha_j +r^{-1}\ sin^2 \alpha_j \right)^{-3/2}$
#with a preferred-orientation vector, (hkl),
#and <i>r</i> = 1.0(0)

_pd_proc_ls_prof_R_factor        0.02181
_pd_proc_ls_prof_wR_factor       0.02862
_pd_proc_ls_prof_wR_expected     0.01188
_refine_ls_R_I_factor            0.01668
_refine_ls_R_Fsqd_factor         0.00910
_refine_ls_R_factor_all          0.00938

_refine_special_details          
; ?
;

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     1/yi
# The following line must be commented out in the absence of H atoms.
#_refine_ls_hydrogen_treatment       ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_number_constraints    91

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   2.4079

_refine_ls_restrained_S_all      ?
# The following item can be obtained by setting NPRINT at 2 in *.ins.
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         ?

_refine_diff_density_max         0.0
_refine_diff_density_min         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        5.5074
_pd_proc_2theta_range_max        100.1064
_pd_proc_2theta_range_inc        0.0163
_pd_proc_wavelength              ?


# Each refinement must be accompanied by a listing of the powder data
# in CIF format. Each listing should be sent as a separate file consisting
# of one data block containing a single powder profile. The value of
# _pd_block_diffractogram_id is used to associate each refinement with
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. A template
# for supplying powder data in CIF format is available by ftp at
# ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given
# at ftp://ftp.iucr.org/pub/rietdataxmpl.cif.

_pd_block_diffractogram_id       ?

# 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_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_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_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Al1 0.592(1) 0.8601(8) 0.801(3) 1 4 c Uiso 0.016(1) Al
Al2 0.708(1) 0.088(1) 0.188(3) 1 4 c Uiso 0.016(1) Al
Al3 0.286(1) 0.7264(8) 0.801(3) 1 4 c Uiso 0.016(1) Al
P1 0.8094(8) 0.2285(7) 0.30099 1 4 c Uiso 0.016(1) P
P2 0.610(1) 0.1335(8) 0.699(3) 1 4 c Uiso 0.016(1) P
P3 0.7055(9) 0.9117(9) 0.279(3) 1 4 c Uiso 0.016(1) P
O1 0.653(2) 0.892(1) 0.554(6) 1 4 c Uiso 0.025(2) O
O2 0.734(1) -0.004(2) 0.255(9) 1 4 c Uiso 0.025(2) O
O3 0.635(2) 0.897(1) 0.064(5) 1 4 c Uiso 0.025(2) O
O4 0.209(2) 0.760(1) 0.619(6) 1 4 c Uiso 0.025(2) O
O5 0.263(2) 0.738(1) 0.124(7) 1 4 c Uiso 0.025(2) O
O6 0.620(2) 0.110(1) 0.382(5) 1 4 c Uiso 0.025(2) O
O7 0.298(2) 0.636(2) 0.763(8) 1 4 c Uiso 0.025(2) O
O8 0.805(2) 0.139(2) 0.245(8) 1 4 c Uiso 0.025(2) O
O9 0.897(2) 0.267(2) 0.213(5) 1 4 c Uiso 0.025(2) O
O10 0.381(2) 0.776(2) 0.751(6) 1 4 c Uiso 0.025(2) O
O11 0.676(2) 0.089(1) 0.886(4) 1 4 c Uiso 0.025(2) O
O12 0.508(2) 0.1124(7) 0.793(6) 1 4 c Uiso 0.025(2) O
WO1 0.38(2) 0.70(1) 0.00(5) 0.18(5) 4 c Uiso 0.2533 O
WO2 0.559(2) 0.446(2) 0.104(4) 1 4 c Uiso 0.2533 O
WO3 0.425(2) 0.462(2) 0.686(7) 1 4 c Uiso 0.2533 O
WO4 0.427(2) 0.611(1) 0.583(8) 1 4 c Uiso 0.2533 O
WO5 0.472(4) 0.076(1) 0.22(1) 0.69(2) 4 c Uiso 0.2533 O
WO6 0.571(3) 0.691(2) 0.489(7) 0.99(4) 4 c Uiso 0.2533 O

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

#10. GEOMETRICAL PARAMETERS

_geom_special_details            ?

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
Al1 O12 1.59(3) . 2_665 ?
Al1 O3 1.62(3) . 1_556 ?
Al1 O1 1.65(3) . 1_555 ?
Al1 O9 1.69(3) . 3_656 ?
Al2 O11 1.59(2) . 1_554 ?
Al2 O6 1.70(3) . 1_555 ?
Al2 O2 1.74(3) . 1_555 ?
Al2 O8 1.75(3) . 1_555 ?
Al3 O4 1.60(3) . 1_555 ?
Al3 O7 1.65(3) . 1_555 ?
Al3 O5 1.67(3) . 1_556 ?
Al3 O10 1.70(3) . 1_555 ?
Al3 P3 2.80(2) . 4_466 ?
P1 O5 1.53(3) . 2_665 ?
P1 O9 1.55(2) . 1_555 ?
P1 O4 1.64(3) . 2_665 ?
P1 O8 1.64(3) . 1_555 ?
P2 O11 1.60(2) . 1_555 ?
P2 O12 1.64(3) . 1_555 ?
P2 O6 1.66(2) . 1_555 ?
P2 O10 1.66(3) . 2_665 ?
P3 O3 1.53(4) . 1_555 ?
P3 O2 1.57(3) . 1_565 ?
P3 O1 1.63(4) . 1_555 ?
P3 O7 1.65(3) . 4_566 ?
P3 Al3 2.80(2) . 4_566 ?
WO1 Al3 1.8(3) . 1_554 ?
WO1 O10 1.9(2) . 1_554 ?
WO1 O5 2.0(2) . 1_555 ?
WO1 O7 2.0(3) . 1_554 ?
WO1 WO4 2.7(2) . 1_554 ?
WO2 WO2 2.63(6) . 2_665 ?
WO2 WO4 2.64(4) . 2_665 ?
WO2 WO3 2.69(3) . 2_664 ?
WO3 O8 2.59(4) . 4_456 ?
WO3 WO4 2.63(3) . 2_665 ?
WO3 WO3 2.64(5) . 2_665 ?
WO3 WO2 2.69(3) . 2_666 ?
WO3 WO4 2.74(5) . 1_555 ?
WO4 O7 2.19(4) . 1_555 ?
WO4 WO3 2.63(3) . 2_665 ?
WO4 WO2 2.64(4) . 2_665 ?
WO4 WO6 2.65(3) . 1_555 ?
WO4 WO1 2.7(2) . 1_556 ?
WO4 WO3 2.74(5) . 1_555 ?
WO5 O3 1.87(7) . 2_665 ?
WO5 O12 2.34(7) . 1_554 ?
WO5 O6 2.45(7) . 1_555 ?
WO5 O1 2.58(7) . 2_665 ?
WO5 Al1 2.62(6) . 2_664 ?
WO5 P3 2.70(7) . 2_665 ?
WO6 O9 2.08(3) . 3_656 ?
WO6 P1 2.19(4) . 3_656 ?
WO6 O4 2.32(5) . 4_566 ?
WO6 O8 2.48(4) . 3_656 ?
WO6 WO4 2.65(3) . 1_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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Al1 O3 106(2) 2_665 . 1_556 ?
O12 Al1 O1 114(2) 2_665 . 1_555 ?
O12 Al1 O9 114(1) 2_665 . 3_656 ?
O3 Al1 O1 104(2) 1_556 . 1_555 ?
O3 Al1 O9 114(2) 1_556 . 3_656 ?
O1 Al1 O9 105(2) 1_555 . 3_656 ?
O11 Al2 O6 108(2) 1_554 . 1_555 ?
O11 Al2 O2 105(2) 1_554 . 1_555 ?
O11 Al2 O8 114(2) 1_554 . 1_555 ?
O6 Al2 O2 107(2) 1_555 . 1_555 ?
O6 Al2 O8 116(2) 1_555 . 1_555 ?
O2 Al2 O8 106(1) 1_555 . 1_555 ?
O4 Al3 O7 113(2) 1_555 . 1_555 ?
O4 Al3 O5 111(2) 1_555 . 1_556 ?
O4 Al3 O10 109(2) 1_555 . 1_555 ?
O4 Al3 P3 87(1) 1_555 . 4_466 ?
O7 Al3 O5 105(2) 1_555 . 1_556 ?
O7 Al3 O10 114(2) 1_555 . 1_555 ?
O7 Al3 P3 32(1) 1_555 . 4_466 ?
O5 Al3 O10 104(2) 1_556 . 1_555 ?
O5 Al3 P3 100(1) 1_556 . 4_466 ?
O10 Al3 P3 144(1) 1_555 . 4_466 ?
O5 P1 O9 105(1) 2_665 . 1_555 ?
O5 P1 O4 113(2) 2_665 . 2_665 ?
O5 P1 O8 105(2) 2_665 . 1_555 ?
O9 P1 O4 112(2) 1_555 . 2_665 ?
O9 P1 O8 115(2) 1_555 . 1_555 ?
O4 P1 O8 106(2) 2_665 . 1_555 ?
O11 P2 O12 107(1) 1_555 . 1_555 ?
O11 P2 O6 112(2) 1_555 . 1_555 ?
O11 P2 O10 110(2) 1_555 . 2_665 ?
O12 P2 O6 108(2) 1_555 . 1_555 ?
O12 P2 O10 105(2) 1_555 . 2_665 ?
O6 P2 O10 113(2) 1_555 . 2_665 ?
O3 P3 O2 107(2) 1_555 . 1_565 ?
O3 P3 O1 103(2) 1_555 . 1_555 ?
O3 P3 O7 114(2) 1_555 . 4_566 ?
O3 P3 Al3 93(1) 1_555 . 4_566 ?
O2 P3 O1 114(2) 1_565 . 1_555 ?
O2 P3 O7 105(1) 1_565 . 4_566 ?
O2 P3 Al3 136(1) 1_565 . 4_566 ?
O1 P3 O7 114(2) 1_555 . 4_566 ?
O1 P3 Al3 98(1) 1_555 . 4_566 ?
O7 P3 Al3 32(1) 4_566 . 4_566 ?
P3 O1 Al1 169(2) 1_555 . 1_555 ?
P3 O2 Al2 150(1) 1_545 . 1_555 ?
P3 O3 Al1 157(2) 1_555 . 1_554 ?
Al3 O4 P1 137(2) 1_555 . 2_665 ?
P1 O5 Al3 140(2) 2_665 . 1_554 ?
P2 O6 Al2 134(2) 1_555 . 1_555 ?
P3 O7 Al3 115(2) 4_466 . 1_555 ?
P1 O8 Al2 125(2) 1_555 . 1_555 ?
P1 O9 Al1 123(2) 1_555 . 3_646 ?
P2 O10 Al3 128(2) 2_665 . 1_555 ?
Al2 O11 P2 139(2) 1_556 . 1_555 ?
Al1 O12 P2 145(1) 2_665 . 1_555 ?

