# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_345
_database_code_depnum_ccdc_archive 'CCDC 1937800'
loop_
_audit_author_name
_audit_author_address
'Jun Sun'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-02 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Li O9 P3 Sr'
_chemical_formula_weight         331.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.776(4)
_cell_length_b                   7.172(4)
_cell_length_c                   7.361(4)
_cell_angle_alpha                83.635(6)
_cell_angle_beta                 79.875(6)
_cell_angle_gamma                81.499(6)
_cell_volume                     347.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1069
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             316
_exptl_absorpt_coefficient_mu    8.488
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1262
_exptl_absorpt_correction_T_max  0.2324
_exptl_absorpt_process_details   face-indexed

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2163
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         27.54
_reflns_number_total             1553
_reflns_number_gt                1420
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0278P)²+0.4318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1553
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.98314(5) 0.27216(5) 0.34727(5) 0.00948(11) Uani 1 1 d . . .
P3 P 0.76982(14) 0.34606(13) -0.05601(13) 0.0083(2) Uani 1 1 d . . .
P1 P 0.84950(14) -0.21335(13) 0.26531(13) 0.0080(2) Uani 1 1 d . . .
P2 P 0.58760(13) 0.11614(13) 0.71954(13) 0.0080(2) Uani 1 1 d . . .
O2 O 0.9892(4) -0.2695(4) 0.0746(4) 0.0109(5) Uani 1 1 d . . .
O3 O 0.8345(4) -0.3827(4) 0.4014(4) 0.0122(5) Uani 1 1 d . . .
O1 O 0.9308(4) -0.0577(4) 0.3320(4) 0.0141(6) Uani 1 1 d . . .
O4 O 0.6777(4) 0.1735(4) 0.8884(4) 0.0105(5) Uani 1 1 d . . .
O5 O 0.6247(4) 0.2516(4) 0.5532(4) 0.0125(6) Uani 1 1 d . . .
O6 O 0.6462(4) -0.1454(4) 0.1890(4) 0.0129(6) Uani 1 1 d . . .
O7 O 0.7449(4) 0.5146(4) -0.1900(4) 0.0139(6) Uani 1 1 d . . .
O8 O 0.7069(4) 0.3601(4) 0.1457(4) 0.0131(6) Uani 1 1 d . . .
O9 O 0.6512(4) -0.0891(4) 0.7042(4) 0.0140(6) Uani 1 1 d . . .
Li1 Li 0.4651(10) 0.3273(11) 0.3298(10) 0.0203(15) Uani 1 1 d . . .


_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
Sr1 O1 2.461(3) . ?
Sr1 O8 2.554(3) . ?
Sr1 O3 2.577(3) 1_565 ?
Sr1 O7 2.601(3) 2_765 ?
Sr1 O9 2.612(3) 2_756 ?
Sr1 O5 2.642(3) . ?
Sr1 O3 2.645(3) 2_756 ?
Sr1 O1 2.773(3) 2_756 ?
Sr1 O2 3.080(3) 2_755 ?
Sr1 P1 3.2134(17) 2_756 ?
Sr1 Li1 3.325(7) 1_655 ?
Sr1 P3 3.4808(18) . ?
P3 O8 1.482(3) . ?
P3 O7 1.482(3) . ?
P3 O4 1.587(3) 1_554 ?
P3 O2 1.631(3) 2_755 ?
P3 Sr1 3.6997(16) 2_765 ?
P1 O1 1.480(3) . ?
P1 O3 1.490(3) . ?
P1 O6 1.570(3) . ?
P1 O2 1.605(3) . ?
P1 Sr1 3.2134(17) 2_756 ?
P1 Sr1 3.676(2) 1_545 ?
P2 O9 1.482(3) . ?
P2 O5 1.485(3) . ?
P2 O4 1.594(3) . ?
P2 O6 1.602(3) 2_656 ?
P2 Sr1 3.7234(17) 2_756 ?
O2 P3 1.631(3) 2_755 ?
O2 Sr1 3.080(3) 2_755 ?
O3 Sr1 2.577(3) 1_545 ?
O3 Li1 2.592(8) 2_656 ?
O3 Sr1 2.645(3) 2_756 ?
O1 Sr1 2.773(3) 2_756 ?
O4 P3 1.587(3) 1_556 ?
O5 Li1 2.104(7) . ?
O6 P2 1.602(3) 2_656 ?
O7 Li1 2.037(8) 2_665 ?
O7 Sr1 2.601(3) 2_765 ?
O8 Li1 1.960(7) . ?
O9 Li1 2.041(8) 2_656 ?
O9 Sr1 2.612(3) 2_756 ?
Li1 O7 2.037(8) 2_665 ?
Li1 O9 2.041(8) 2_656 ?
Li1 O3 2.592(8) 2_656 ?
Li1 Sr1 3.325(7) 1_455 ?

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
O1 Sr1 O8 85.72(9) . . ?
O1 Sr1 O3 149.45(9) . 1_565 ?
O8 Sr1 O3 73.87(8) . 1_565 ?
O1 Sr1 O7 135.25(9) . 2_765 ?
O8 Sr1 O7 102.60(9) . 2_765 ?
O3 Sr1 O7 72.65(9) 1_565 2_765 ?
O1 Sr1 O9 75.92(9) . 2_756 ?
O8 Sr1 O9 134.07(9) . 2_756 ?
O3 Sr1 O9 134.47(8) 1_565 2_756 ?
O7 Sr1 O9 66.81(9) 2_765 2_756 ?
O1 Sr1 O5 77.07(9) . . ?
O8 Sr1 O5 70.23(9) . . ?
O3 Sr1 O5 74.76(8) 1_565 . ?
O7 Sr1 O5 147.32(8) 2_765 . ?
O9 Sr1 O5 141.12(9) 2_756 . ?
O1 Sr1 O3 123.88(9) . 2_756 ?
O8 Sr1 O3 145.90(8) . 2_756 ?
O3 Sr1 O3 72.14(9) 1_565 2_756 ?
O7 Sr1 O3 69.56(9) 2_765 2_756 ?
O9 Sr1 O3 74.98(9) 2_756 2_756 ?
O5 Sr1 O3 98.08(9) . 2_756 ?
O1 Sr1 O1 70.44(10) . 2_756 ?
O8 Sr1 O1 142.17(8) . 2_756 ?
O3 Sr1 O1 113.14(8) 1_565 2_756 ?
O7 Sr1 O1 115.05(8) 2_765 2_756 ?
O9 Sr1 O1 68.95(8) 2_756 2_756 ?
O5 Sr1 O1 75.94(8) . 2_756 ?
O3 Sr1 O1 54.59(9) 2_756 2_756 ?
O1 Sr1 O2 80.38(8) . 2_755 ?
O8 Sr1 O2 50.28(8) . 2_755 ?
O3 Sr1 O2 102.31(7) 1_565 2_755 ?
O7 Sr1 O2 72.71(8) 2_765 2_755 ?
O9 Sr1 O2 84.93(8) 2_756 2_755 ?
O5 Sr1 O2 117.31(8) . 2_755 ?
O3 Sr1 O2 141.78(8) 2_756 2_755 ?
O1 Sr1 O2 144.48(8) 2_756 2_755 ?
O1 Sr1 P1 97.56(7) . 2_756 ?
O8 Sr1 P1 153.79(6) . 2_756 ?
O3 Sr1 P1 91.62(6) 1_565 2_756 ?
O7 Sr1 P1 93.33(7) 2_765 2_756 ?
O9 Sr1 P1 71.41(7) 2_756 2_756 ?
O5 Sr1 P1 85.10(7) . 2_756 ?
O3 Sr1 P1 27.33(6) 2_756 2_756 ?
O1 Sr1 P1 27.37(6) 2_756 2_756 ?
O2 Sr1 P1 155.93(5) 2_755 2_756 ?
O1 Sr1 Li1 113.54(15) . 1_655 ?
O8 Sr1 Li1 138.49(14) . 1_655 ?
O3 Sr1 Li1 96.65(15) 1_565 1_655 ?
O7 Sr1 Li1 37.77(14) 2_765 1_655 ?
O9 Sr1 Li1 37.85(15) 2_756 1_655 ?
O5 Sr1 Li1 147.42(14) . 1_655 ?
O3 Sr1 Li1 49.88(14) 2_756 1_655 ?
O1 Sr1 Li1 79.06(13) 2_756 1_655 ?
O2 Sr1 Li1 95.13(13) 2_755 1_655 ?
P1 Sr1 Li1 63.46(12) 2_756 1_655 ?
O1 Sr1 P3 82.93(7) . . ?
O8 Sr1 P3 22.35(6) . . ?
O3 Sr1 P3 86.10(6) 1_565 . ?
O7 Sr1 P3 88.97(7) 2_765 . ?
O9 Sr1 P3 112.39(7) 2_756 . ?
O5 Sr1 P3 91.29(7) . . ?
O3 Sr1 P3 152.92(6) 2_756 . ?
O1 Sr1 P3 152.34(6) 2_756 . ?
O2 Sr1 P3 27.94(5) 2_755 . ?
P1 Sr1 P3 176.14(3) 2_756 . ?
Li1 Sr1 P3 119.87(12) 1_655 . ?
O8 P3 O7 121.02(16) . . ?
O8 P3 O4 108.29(15) . 1_554 ?
O7 P3 O4 111.65(15) . 1_554 ?
O8 P3 O2 103.18(14) . 2_755 ?
O7 P3 O2 107.73(15) . 2_755 ?
O4 P3 O2 103.18(14) 1_554 2_755 ?
O8 P3 Sr1 40.95(10) . . ?
O7 P3 Sr1 131.58(12) . . ?
O4 P3 Sr1 116.77(10) 1_554 . ?
O2 P3 Sr1 62.24(10) 2_755 . ?
O8 P3 Sr1 120.04(12) . 2_765 ?
O7 P3 Sr1 33.74(11) . 2_765 ?
O4 P3 Sr1 130.73(11) 1_554 2_765 ?
O2 P3 Sr1 75.78(10) 2_755 2_765 ?
Sr1 P3 Sr1 106.17(4) . 2_765 ?
O1 P1 O3 113.78(16) . . ?
O1 P1 O6 112.67(16) . . ?
O3 P1 O6 112.04(15) . . ?
O1 P1 O2 108.27(15) . . ?
O3 P1 O2 110.60(15) . . ?
O6 P1 O2 98.35(14) . . ?
O1 P1 Sr1 59.52(11) . 2_756 ?
O3 P1 Sr1 54.58(11) . 2_756 ?
O6 P1 Sr1 139.31(11) . 2_756 ?
O2 P1 Sr1 122.28(10) . 2_756 ?
O1 P1 Sr1 129.56(12) . 1_545 ?
O3 P1 Sr1 33.93(10) . 1_545 ?
O6 P1 Sr1 116.14(11) . 1_545 ?
O2 P1 Sr1 76.75(10) . 1_545 ?
Sr1 P1 Sr1 75.25(2) 2_756 1_545 ?
O9 P2 O5 119.57(16) . . ?
O9 P2 O4 107.59(15) . . ?
O5 P2 O4 111.41(15) . . ?
O9 P2 O6 108.16(15) . 2_656 ?
O5 P2 O6 110.28(14) . 2_656 ?
O4 P2 O6 97.55(15) . 2_656 ?
O9 P2 Sr1 95.49(11) . . ?
O5 P2 Sr1 36.51(10) . . ?
O4 P2 Sr1 97.09(11) . . ?
O6 P2 Sr1 146.78(10) 2_656 . ?
O9 P2 Sr1 33.19(10) . 2_756 ?
O5 P2 Sr1 104.45(11) . 2_756 ?
O4 P2 Sr1 88.82(10) . 2_756 ?
O6 P2 Sr1 139.26(11) 2_656 2_756 ?
Sr1 P2 Sr1 70.60(3) . 2_756 ?
P1 O2 P3 123.68(17) . 2_755 ?
P1 O2 Sr1 146.25(13) . 2_755 ?
P3 O2 Sr1 89.83(11) 2_755 2_755 ?
P1 O3 Sr1 127.25(15) . 1_545 ?
P1 O3 Li1 112.0(2) . 2_656 ?
Sr1 O3 Li1 117.49(19) 1_545 2_656 ?
P1 O3 Sr1 98.09(13) . 2_756 ?
Sr1 O3 Sr1 107.86(9) 1_545 2_756 ?
Li1 O3 Sr1 78.83(18) 2_656 2_756 ?
P1 O1 Sr1 155.99(17) . . ?
P1 O1 Sr1 93.11(13) . 2_756 ?
Sr1 O1 Sr1 109.56(10) . 2_756 ?
P3 O4 P2 139.26(18) 1_556 . ?
P2 O5 Li1 130.8(3) . . ?
P2 O5 Sr1 123.95(14) . . ?
Li1 O5 Sr1 94.3(2) . . ?
P1 O6 P2 134.62(18) . 2_656 ?
P3 O7 Li1 141.4(3) . 2_665 ?
P3 O7 Sr1 127.82(15) . 2_765 ?
Li1 O7 Sr1 90.8(2) 2_665 2_765 ?
P3 O8 Li1 137.0(3) . . ?
P3 O8 Sr1 116.70(14) . . ?
Li1 O8 Sr1 100.8(2) . . ?
P2 O9 Li1 140.2(3) . 2_656 ?
P2 O9 Sr1 128.71(15) . 2_756 ?
Li1 O9 Sr1 90.4(2) 2_656 2_756 ?
O8 Li1 O7 98.7(3) . 2_665 ?
O8 Li1 O9 111.0(4) . 2_656 ?
O7 Li1 O9 89.5(3) 2_665 2_656 ?
O8 Li1 O5 94.7(3) . . ?
O7 Li1 O5 155.2(4) 2_665 . ?
O9 Li1 O5 105.1(3) 2_656 . ?
O8 Li1 O3 162.5(4) . 2_656 ?
O7 Li1 O3 79.6(3) 2_665 2_656 ?
O9 Li1 O3 86.5(3) 2_656 2_656 ?
O5 Li1 O3 81.4(3) . 2_656 ?
O8 Li1 Sr1 139.5(3) . 1_455 ?
O7 Li1 Sr1 51.45(17) 2_665 1_455 ?
O9 Li1 Sr1 51.77(16) 2_656 1_455 ?
O5 Li1 Sr1 124.0(3) . 1_455 ?
O3 Li1 Sr1 51.29(13) 2_656 1_455 ?
O8 Li1 Sr1 45.82(16) . . ?
O7 Li1 Sr1 140.7(3) 2_665 . ?
O9 Li1 Sr1 116.2(3) 2_656 . ?
O5 Li1 Sr1 48.87(16) . . ?
O3 Li1 Sr1 128.2(3) 2_656 . ?
Sr1 Li1 Sr1 166.5(2) 1_455 . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.137
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1937847'
loop_
_audit_author_name
_audit_author_address
'Jun Sun'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-02 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cs Li O6 P2'
_chemical_formula_weight         297.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   13.350(5)
_cell_length_b                   13.350(5)
_cell_length_c                   13.662(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2435(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2059
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.15

_exptl_crystal_description       block
_exptl_crystal_colour            colour
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    6.570
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7205
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   face-index

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7234
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.37
_reflns_number_total             1379
_reflns_number_gt                1180
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0174P)²+4.1980P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00091(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1379
_refine_ls_number_parameters     122
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0545
_refine_ls_wR_factor_gt          0.0520
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.135903(18) 0.642628(18) 0.122269(17) 0.03228(12) Uani 1 1 d U . .
P1 P 0.10143(7) 0.35688(7) 0.08473(7) 0.0202(2) Uani 1 1 d U . .
P2 P 0.37289(7) 0.82620(7) 0.08728(7) 0.0230(2) Uani 1 1 d U . .
O1 O 0.18424(19) 0.4126(2) 0.1288(2) 0.0332(6) Uani 1 1 d U . .
O2 O 0.12185(19) 0.23951(18) 0.09088(18) 0.0284(6) Uani 1 1 d U . .
O3 O 0.0711(2) 0.3754(2) -0.0171(2) 0.0349(7) Uani 1 1 d U . .
O4A O 0.4538(3) 0.8618(3) 0.1626(3) 0.0305(14) Uani 0.631(7) 1 d PU . .
O4B O 0.4884(4) 0.8704(4) 0.0876(5) 0.019(2) Uani 0.369(7) 1 d PU . .
O5A O 0.2743(4) 0.8456(5) 0.1321(3) 0.0366(19) Uani 0.621(13) 1 d PU . .
O5B O 0.3099(6) 0.9049(7) 0.1350(5) 0.024(3) Uani 0.379(13) 1 d PU . .
O6A O 0.3948(5) 0.8553(5) -0.0137(3) 0.044(2) Uani 0.645(13) 1 d PU . .
O6B O 0.3539(7) 0.7966(7) -0.0127(5) 0.024(3) Uani 0.355(13) 1 d PU . .
Li Li 0.3272(5) 0.4040(5) 0.1250(4) 0.0332(15) Uani 1 1 d U . .


_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
Cs1 O6B 2.945(9) 3 ?
Cs1 O5B 3.006(11) 12_766 ?
Cs1 O3 3.125(3) 9_565 ?
Cs1 O1 3.139(3) . ?
Cs1 O4A 3.175(5) 13_565 ?
Cs1 O2 3.192(3) 14 ?
Cs1 O6A 3.263(6) 8_354 ?
Cs1 O5A 3.282(8) . ?
Cs1 O4B 3.349(7) 8_354 ?
Cs1 O5B 3.453(7) 13_565 ?
Cs1 O4A 3.498(4) 12_766 ?
Cs1 O1 3.499(4) 4_454 ?
P1 O1 1.462(3) . ?
P1 O3 1.469(3) . ?
P1 O2 1.593(3) . ?
P1 O2 1.596(3) 12_666 ?
P1 Li 3.078(7) 4_454 ?
P1 Cs1 3.948(3) 3 ?
P1 Cs1 4.0485(19) 14_545 ?
P1 Cs1 4.2470(19) 9_565 ?
P2 O6B 1.444(7) . ?
P2 O6A 1.463(5) . ?
P2 O5A 1.474(5) . ?
P2 O5B 1.495(7) . ?
P2 O4B 1.561(6) 12_766 ?
P2 O4A 1.566(4) . ?
P2 O4A 1.646(4) 12_766 ?
P2 O4B 1.651(6) . ?
P2 Cs1 3.8918(17) 15_565 ?
P2 Cs1 3.992(3) 13_565 ?
P2 Cs1 4.089(2) 4_454 ?
O1 Li 1.912(7) . ?
O1 Cs1 3.499(4) 3 ?
O2 P1 1.596(3) 15 ?
O2 Cs1 3.192(3) 14_545 ?
O3 Li 1.948(7) 4_454 ?
O3 Cs1 3.125(3) 9_565 ?
O3 Cs1 3.532(3) 14_545 ?
O4A O4B 1.129(7) . ?
O4A P2 1.646(4) 15_565 ?
O4A Cs1 3.175(5) 13_565 ?
O4A Cs1 3.498(4) 15_565 ?
O4B P2 1.561(6) 15_565 ?
O4B Cs1 3.349(7) 7_554 ?
O4B Cs1 3.538(6) 15_565 ?
O5A O5B 0.923(7) . ?
O5A Li 1.911(8) 15_565 ?
O5A Cs1 3.567(5) 13_565 ?
O5B Li 2.099(10) 15_565 ?
O5B Cs1 3.006(10) 15_565 ?
O5B Cs1 3.453(7) 13_565 ?
O6A O6B 0.954(8) . ?
O6A Li 1.884(8) 14 ?
O6A Cs1 3.263(6) 7_554 ?
O6A Cs1 3.577(7) 4_454 ?
O6B Li 2.131(11) 14 ?
O6B Cs1 2.945(8) 4_454 ?
Li O6A 1.884(8) 14_545 ?
Li O5A 1.911(8) 12_766 ?
Li O3 1.948(7) 3 ?
Li O5B 2.099(10) 12_766 ?
Li O6B 2.131(11) 14_545 ?
Li P1 3.078(7) 3 ?
Li Cs1 3.748(7) 12_766 ?
Li Cs1 3.968(8) 15 ?
Li Cs1 4.481(7) 3 ?
Li Cs1 4.534(7) 4_454 ?

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
O6B Cs1 O5B 136.2(2) 3 12_766 ?
O6B Cs1 O3 60.01(17) 3 9_565 ?
O5B Cs1 O3 141.13(13) 12_766 9_565 ?
O6B Cs1 O1 89.0(2) 3 . ?
O5B Cs1 O1 56.65(13) 12_766 . ?
O3 Cs1 O1 96.86(7) 9_565 . ?
O6B Cs1 O4A 35.94(16) 3 13_565 ?
O5B Cs1 O4A 111.98(15) 12_766 13_565 ?
O3 Cs1 O4A 95.20(9) 9_565 13_565 ?
O1 Cs1 O4A 91.88(9) . 13_565 ?
O6B Cs1 O2 120.62(19) 3 14 ?
O5B Cs1 O2 100.00(14) 12_766 14 ?
O3 Cs1 O2 63.87(7) 9_565 14 ?
O1 Cs1 O2 115.75(7) . 14 ?
O4A Cs1 O2 146.11(9) 13_565 14 ?
O6B Cs1 O6A 78.12(15) 3 8_354 ?
O5B Cs1 O6A 116.87(18) 12_766 8_354 ?
O3 Cs1 O6A 100.13(14) 9_565 8_354 ?
O1 Cs1 O6A 149.65(11) . 8_354 ?
O4A Cs1 O6A 61.78(11) 13_565 8_354 ?
O2 Cs1 O6A 94.34(11) 14 8_354 ?
O6B Cs1 O5A 126.07(17) 3 . ?
O5B Cs1 O5A 77.38(14) 12_766 . ?
O3 Cs1 O5A 125.49(9) 9_565 . ?
O1 Cs1 O5A 133.67(9) . . ?
O4A Cs1 O5A 100.97(11) 13_565 . ?
O2 Cs1 O5A 74.68(9) 14 . ?
O6A Cs1 O5A 48.18(13) 8_354 . ?
O6B Cs1 O4B 64.12(17) 3 8_354 ?
O5B Cs1 O4B 105.10(16) 12_766 8_354 ?
O3 Cs1 O4B 112.71(12) 9_565 8_354 ?
O1 Cs1 O4B 116.84(12) . 8_354 ?
O4A Cs1 O4B 34.16(13) 13_565 8_354 ?
O2 Cs1 O4B 127.26(12) 14 8_354 ?
O6A Cs1 O4B 32.93(14) 8_354 8_354 ?
O5A Cs1 O4B 66.89(13) . 8_354 ?
O6B Cs1 O5B 68.2(2) 3 13_565 ?
O5B Cs1 O5B 76.66(16) 12_766 13_565 ?
O3 Cs1 O5B 127.81(15) 9_565 13_565 ?
O1 Cs1 O5B 75.52(16) . 13_565 ?
O4A Cs1 O5B 35.56(14) 13_565 13_565 ?
O2 Cs1 O5B 164.34(18) 14 13_565 ?
O6A Cs1 O5B 74.19(18) 8_354 13_565 ?
O5A Cs1 O5B 89.7(2) . 13_565 ?
O4B Cs1 O5B 41.97(17) 8_354 13_565 ?
O6B Cs1 O4A 155.51(16) 3 12_766 ?
O5B Cs1 O4A 35.58(14) 12_766 12_766 ?
O3 Cs1 O4A 143.81(9) 9_565 12_766 ?
O1 Cs1 O4A 91.98(8) . 12_766 ?
O4A Cs1 O4A 119.58(11) 13_565 12_766 ?
O2 Cs1 O4A 80.66(8) 14 12_766 ?
O6A Cs1 O4A 88.99(13) 8_354 12_766 ?
O5A Cs1 O4A 43.16(10) . 12_766 ?
O4B Cs1 O4A 93.90(13) 8_354 12_766 ?
O5B Cs1 O4A 88.38(16) 13_565 12_766 ?
O6B Cs1 O1 122.69(14) 3 4_454 ?
O5B Cs1 O1 76.49(13) 12_766 4_454 ?
O3 Cs1 O1 68.29(7) 9_565 4_454 ?
O1 Cs1 O1 73.70(6) . 4_454 ?
O4A Cs1 O1 155.93(9) 13_565 4_454 ?
O2 Cs1 O1 42.06(7) 14 4_454 ?
O6A Cs1 O1 136.19(10) 8_354 4_454 ?
O5A Cs1 O1 102.91(9) . 4_454 ?
O4B Cs1 O1 168.58(11) 8_354 4_454 ?
O5B Cs1 O1 146.90(13) 13_565 4_454 ?
O4A Cs1 O1 80.86(8) 12_766 4_454 ?
O1 P1 O3 120.81(17) . . ?
O1 P1 O2 110.44(15) . . ?
O3 P1 O2 105.25(15) . . ?
O1 P1 O2 104.43(15) . 12_666 ?
O3 P1 O2 111.85(16) . 12_666 ?
O2 P1 O2 102.70(17) . 12_666 ?
O1 P1 Li 93.76(18) . 4_454 ?
O3 P1 Li 29.96(18) . 4_454 ?
O2 P1 Li 106.94(15) . 4_454 ?
O2 P1 Li 136.91(17) 12_666 4_454 ?
O1 P1 Cs1 49.85(11) . . ?
O3 P1 Cs1 89.53(12) . . ?
O2 P1 Cs1 160.20(10) . . ?
O2 P1 Cs1 83.27(10) 12_666 . ?
Li P1 Cs1 79.32(13) 4_454 . ?
O1 P1 Cs1 61.64(11) . 3 ?
O3 P1 Cs1 158.54(12) . 3 ?
O2 P1 Cs1 92.33(10) . 3 ?
O2 P1 Cs1 50.90(10) 12_666 3 ?
Li P1 Cs1 153.30(13) 4_454 3 ?
Cs1 P1 Cs1 76.669(17) . 3 ?
O1 P1 Cs1 124.13(11) . 14_545 ?
O3 P1 Cs1 59.29(12) . 14_545 ?
O2 P1 Cs1 47.34(10) . 14_545 ?
O2 P1 Cs1 128.30(10) 12_666 14_545 ?
Li P1 Cs1 61.70(13) 4_454 14_545 ?
Cs1 P1 Cs1 140.73(3) . 14_545 ?
Cs1 P1 Cs1 139.65(3) 3 14_545 ?
O1 P1 Cs1 146.88(12) . 9_565 ?
O3 P1 Cs1 33.30(11) . 9_565 ?
O2 P1 Cs1 99.46(10) . 9_565 ?
O2 P1 Cs1 81.74(11) 12_666 9_565 ?
Li P1 Cs1 63.25(14) 4_454 9_565 ?
Cs1 P1 Cs1 100.09(2) . 9_565 ?
Cs1 P1 Cs1 132.64(3) 3 9_565 ?
Cs1 P1 Cs1 67.71(3) 14_545 9_565 ?
O6B P2 O6A 38.3(3) . . ?
O6B P2 O5A 106.5(4) . . ?
O6A P2 O5A 121.5(3) . . ?
O6B P2 O5B 120.4(4) . . ?
O6A P2 O5B 109.7(4) . . ?
O5A P2 O5B 36.2(3) . . ?
O6B P2 O4B 115.2(5) . 12_766 ?
O6A P2 O4B 143.9(3) . 12_766 ?
O5A P2 O4B 84.8(3) . 12_766 ?
O5B P2 O4B 105.8(4) . 12_766 ?
O6B P2 O4A 145.6(4) . . ?
O6A P2 O4A 113.7(3) . . ?
O5A P2 O4A 106.9(3) . . ?
O5B P2 O4A 83.6(4) . . ?
O4B P2 O4A 75.9(3) 12_766 . ?
O6B P2 O4A 75.6(4) . 12_766 ?
O6A P2 O4A 103.9(3) . 12_766 ?
O5A P2 O4A 106.5(3) . 12_766 ?
O5B P2 O4A 140.0(4) . 12_766 ?
O4B P2 O4A 41.1(3) 12_766 12_766 ?
O4A P2 O4A 102.4(3) . 12_766 ?
O6B P2 O4B 105.3(5) . . ?
O6A P2 O4B 73.8(4) . . ?
O5A P2 O4B 140.3(4) . . ?
O5B P2 O4B 105.9(5) . . ?
O4B P2 O4B 102.3(4) 12_766 . ?
O4A P2 O4B 41.0(3) . . ?
O4A P2 O4B 103.8(3) 12_766 . ?
O6B P2 Cs1 114.6(4) . 15_565 ?
O6A P2 Cs1 81.9(3) . 15_565 ?
O5A P2 Cs1 80.1(3) . 15_565 ?
O5B P2 Cs1 44.2(4) . 15_565 ?
O4B P2 Cs1 130.1(3) 12_766 15_565 ?
O4A P2 Cs1 63.90(16) . 15_565 ?
O4A P2 Cs1 166.26(15) 12_766 15_565 ?
O4B P2 Cs1 65.4(2) . 15_565 ?
O6B P2 Cs1 164.5(4) . 13_565 ?
O6A P2 Cs1 156.3(3) . 13_565 ?
O5A P2 Cs1 62.80(19) . 13_565 ?
O5B P2 Cs1 58.5(2) . 13_565 ?
O4B P2 Cs1 55.0(2) 12_766 13_565 ?
O4A P2 Cs1 48.37(17) . 13_565 ?
O4A P2 Cs1 96.08(16) 12_766 13_565 ?
O4B P2 Cs1 89.3(2) . 13_565 ?
Cs1 P2 Cs1 75.988(18) 15_565 13_565 ?
O6B P2 Cs1 78.9(4) . . ?
O6A P2 Cs1 115.5(3) . . ?
O5A P2 Cs1 50.0(3) . . ?
O5B P2 Cs1 86.2(4) . . ?
O4B P2 Cs1 60.7(2) 12_766 . ?
O4A P2 Cs1 130.44(17) . . ?
O4A P2 Cs1 59.58(15) 12_766 . ?
O4B P2 Cs1 161.9(2) . . ?
Cs1 P2 Cs1 129.55(2) 15_565 . ?
Cs1 P2 Cs1 85.55(2) 13_565 . ?
O6B P2 Cs1 30.9(3) . 4_454 ?
O6A P2 Cs1 59.5(3) . 4_454 ?
O5A P2 Cs1 118.5(3) . 4_454 ?
O5B P2 Cs1 146.7(3) . 4_454 ?
O4B P2 Cs1 87.1(2) 12_766 4_454 ?
O4A P2 Cs1 129.63(16) . 4_454 ?
O4A P2 Cs1 46.03(16) 12_766 4_454 ?
O4B P2 Cs1 100.9(2) . 4_454 ?
Cs1 P2 Cs1 141.41(3) 15_565 4_454 ?
Cs1 P2 Cs1 142.03(3) 13_565 4_454 ?
Cs1 P2 Cs1 73.42(2) . 4_454 ?
P1 O1 Li 135.5(3) . . ?
P1 O1 Cs1 109.29(13) . . ?
Li O1 Cs1 105.2(2) . . ?
P1 O1 Cs1 96.78(13) . 3 ?
Li O1 Cs1 108.2(2) . 3 ?
Cs1 O1 Cs1 93.81(6) . 3 ?
P1 O2 P1 139.52(17) . 15 ?
P1 O2 Cs1 111.14(12) . 14_545 ?
P1 O2 Cs1 106.26(12) 15 14_545 ?
P1 O3 Li 127.9(3) . 4_454 ?
P1 O3 Cs1 131.74(15) . 9_565 ?
Li O3 Cs1 100.3(2) 4_454 9_565 ?
P1 O3 Cs1 99.75(13) . 14_545 ?
Li O3 Cs1 80.7(2) 4_454 14_545 ?
Cs1 O3 Cs1 87.79(7) 9_565 14_545 ?
O4B O4A P2 73.6(4) . . ?
O4B O4A P2 65.4(4) . 15_565 ?
P2 O4A P2 136.3(3) . 15_565 ?
O4B O4A Cs1 174.8(4) . 13_565 ?
P2 O4A Cs1 110.0(2) . 13_565 ?
P2 O4A Cs1 112.1(2) 15_565 13_565 ?
O4B O4A Cs1 82.8(4) . 15_565 ?
P2 O4A Cs1 92.40(18) . 15_565 ?
P2 O4A Cs1 96.47(17) 15_565 15_565 ?
Cs1 O4A Cs1 93.20(11) 13_565 15_565 ?
O4A O4B P2 73.5(4) . 15_565 ?
O4A O4B P2 65.4(4) . . ?
P2 O4B P2 136.3(4) 15_565 . ?
O4A O4B Cs1 175.3(5) . 7_554 ?
P2 O4B Cs1 102.6(3) 15_565 7_554 ?
P2 O4B Cs1 117.6(3) . 7_554 ?
O4A O4B Cs1 78.8(4) . 15_565 ?
P2 O4B Cs1 96.7(3) 15_565 15_565 ?
P2 O4B Cs1 89.5(2) . 15_565 ?
Cs1 O4B Cs1 104.53(16) 7_554 15_565 ?
O5B O5A P2 73.1(6) . . ?
O5B O5A Li 88.4(6) . 15_565 ?
P2 O5A Li 145.5(4) . 15_565 ?
O5B O5A Cs1 176.6(5) . . ?
P2 O5A Cs1 109.9(3) . . ?
Li O5A Cs1 88.3(3) 15_565 . ?
O5B O5A Cs1 75.5(5) . 13_565 ?
P2 O5A Cs1 95.6(2) . 13_565 ?
Li O5A Cs1 107.8(3) 15_565 13_565 ?
Cs1 O5A Cs1 105.30(17) . 13_565 ?
O5A O5B P2 70.6(6) . . ?
O5A O5B Li 65.5(5) . 15_565 ?
P2 O5B Li 127.6(6) . 15_565 ?
O5A O5B Cs1 169.7(6) . 15_565 ?
P2 O5B Cs1 115.6(4) . 15_565 ?
Li O5B Cs1 104.8(3) 15_565 15_565 ?
O5A O5B Cs1 89.5(5) . 13_565 ?
P2 O5B Cs1 99.9(3) . 13_565 ?
Li O5B Cs1 106.9(3) 15_565 13_565 ?
Cs1 O5B Cs1 97.2(2) 15_565 13_565 ?
O6B O6A P2 69.8(5) . . ?
O6B O6A Li 91.3(6) . 14 ?
P2 O6A Li 139.2(4) . 14 ?
O6B O6A Cs1 127.3(6) . 7_554 ?
P2 O6A Cs1 131.1(3) . 7_554 ?
Li O6A Cs1 89.3(3) 14 7_554 ?
O6B O6A Cs1 42.5(5) . 4_454 ?
P2 O6A Cs1 99.8(3) . 4_454 ?
Li O6A Cs1 87.4(3) 14 4_454 ?
Cs1 O6A Cs1 84.94(12) 7_554 4_454 ?
O6A O6B P2 71.9(6) . . ?
O6A O6B Li 62.1(5) . 14 ?
P2 O6B Li 121.8(6) . 14 ?
O6A O6B Cs1 124.8(7) . 4_454 ?
P2 O6B Cs1 134.5(4) . 4_454 ?
Li O6B Cs1 101.6(3) 14 4_454 ?
O6A Li O5A 89.5(4) 14_545 12_766 ?
O6A Li O1 121.3(4) 14_545 . ?
O5A Li O1 119.3(5) 12_766 . ?
O6A Li O3 105.0(4) 14_545 3 ?
O5A Li O3 109.9(4) 12_766 3 ?
O1 Li O3 109.7(3) . 3 ?
O6A Li O5B 103.6(4) 14_545 12_766 ?
O5A Li O5B 26.1(2) 12_766 12_766 ?
O1 Li O5B 93.2(4) . 12_766 ?
O3 Li O5B 125.1(4) 3 12_766 ?
O6A Li O6B 26.6(2) 14_545 14_545 ?
O5A Li O6B 116.0(4) 12_766 14_545 ?
O1 Li O6B 103.1(4) . 14_545 ?
O3 Li O6B 96.2(4) 3 14_545 ?
O5B Li O6B 126.9(4) 12_766 14_545 ?
O6A Li P1 122.4(3) 14_545 3 ?
O5A Li P1 94.9(3) 12_766 3 ?
O1 Li P1 105.9(3) . 3 ?
O3 Li P1 22.12(12) 3 3 ?
O5B Li P1 104.7(3) 12_766 3 ?
O6B Li P1 118.0(3) 14_545 3 ?
O6A Li Cs1 60.5(3) 14_545 12_766 ?
O5A Li Cs1 61.1(3) 12_766 12_766 ?
O1 Li Cs1 177.9(3) . 12_766 ?
O3 Li Cs1 68.4(2) 3 12_766 ?
O5B Li Cs1 87.2(3) 12_766 12_766 ?
O6B Li Cs1 78.3(3) 14_545 12_766 ?
P1 Li Cs1 71.99(13) 3 12_766 ?
O6A Li Cs1 64.2(3) 14_545 15 ?
O5A Li Cs1 134.6(4) 12_766 15 ?
O1 Li Cs1 106.1(3) . 15 ?
O3 Li Cs1 50.79(19) 3 15 ?
O5B Li Cs1 160.5(4) 12_766 15 ?
O6B Li Cs1 46.6(3) 14_545 15 ?
P1 Li Cs1 72.90(14) 3 15 ?
Cs1 Li Cs1 73.58(13) 12_766 15 ?
O6A Li Cs1 124.1(3) 14_545 . ?
O5A Li Cs1 71.4(3) 12_766 . ?
O1 Li Cs1 47.89(19) . . ?
O3 Li Cs1 130.8(3) 3 . ?
O5B Li Cs1 45.4(3) 12_766 . ?
O6B Li Cs1 128.5(3) 14_545 . ?
P1 Li Cs1 111.43(18) 3 . ?
Cs1 Li Cs1 132.42(18) 12_766 . ?
Cs1 Li Cs1 154.00(18) 15 . ?
O6A Li Cs1 154.6(4) 14_545 3 ?
O5A Li Cs1 115.9(3) 12_766 3 ?
O1 Li Cs1 47.89(17) . 3 ?
O3 Li Cs1 67.15(19) 3 3 ?
O5B Li Cs1 100.2(3) 12_766 3 ?
O6B Li Cs1 128.1(4) 14_545 3 ?
P1 Li Cs1 58.23(11) 3 3 ?
Cs1 Li Cs1 129.99(16) 12_766 3 ?
Cs1 Li Cs1 94.85(13) 15 3 ?
Cs1 Li Cs1 68.87(10) . 3 ?
O6A Li Cs1 60.4(3) 14_545 4_454 ?
O5A Li Cs1 48.5(2) 12_766 4_454 ?
O1 Li Cs1 100.1(2) . 4_454 ?
O3 Li Cs1 149.9(3) 3 4_454 ?
O5B Li Cs1 46.8(2) 12_766 4_454 ?
O6B Li Cs1 80.5(3) 14_545 4_454 ?
P1 Li Cs1 142.65(19) 3 4_454 ?
Cs1 Li Cs1 81.67(12) 12_766 4_454 ?
Cs1 Li Cs1 124.61(16) 15 4_454 ?
Cs1 Li Cs1 68.33(11) . 4_454 ?
Cs1 Li Cs1 137.20(17) 3 4_454 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.37
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.108
####################################################################### 
# 
# 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_aaa
_database_code_depnum_ccdc_archive 'CCDC 1937848'
loop_
_audit_author_name
_audit_author_address
'Jun Sun'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-07-02 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'K2 O12 P4 Sr'
_chemical_formula_weight         481.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I-4   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   7.429(4)
_cell_length_b                   7.429(4)
_cell_length_c                   10.149(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     560.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1282
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_exptl_absorpt_coefficient_mu    6.188
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5114
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   face-indexed

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1690
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         27.52
_reflns_number_total             653
_reflns_number_gt                638
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(7)
_refine_ls_number_reflns         653
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0510
_refine_ls_wR_factor_gt          0.0508
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_restrained_S_all      0.905
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.5000 1.0000 0.2500 0.01016(14) Uani 1 4 d S . .
K2 K 0.5000 0.5000 0.17323(11) 0.0242(3) Uani 1 2 d S . .
P3 P 0.84165(10) 1.21871(10) 0.03393(7) 0.01020(19) Uani 1 1 d . . .
O1 O 0.3855(3) 1.1926(3) 0.0414(2) 0.0162(5) Uani 1 1 d . . .
O3 O 0.6951(3) 0.4469(3) 0.4353(2) 0.0129(4) Uani 1 1 d . . .
O2 O 0.7528(3) 1.1881(3) 0.1626(2) 0.0147(5) Uani 1 1 d . . .


_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
Sr1 O2 2.503(2) . ?
Sr1 O2 2.503(2) 8_655 ?
Sr1 O2 2.503(2) 7_465 ?
Sr1 O2 2.503(2) 2_675 ?
Sr1 O1 2.693(3) . ?
Sr1 O1 2.693(3) 2_675 ?
Sr1 O1 2.693(3) 8_655 ?
Sr1 O1 2.693(3) 7_465 ?
Sr1 P3 3.7271(18) 2_675 ?
Sr1 P3 3.7271(18) . ?
Sr1 P3 3.7271(18) 8_655 ?
Sr1 P3 3.7271(18) 7_465 ?
K2 O1 2.780(3) 1_545 ?
K2 O1 2.780(3) 2_675 ?
K2 O2 2.846(3) 8_645 ?
K2 O2 2.846(3) 7_465 ?
K2 O2 2.985(3) 2_675 ?
K2 O2 2.985(3) 1_545 ?
K2 O3 3.055(3) 2_665 ?
K2 O3 3.055(3) . ?
K2 O1 3.269(3) 3_465 ?
K2 O1 3.269(3) 4_755 ?
K2 K2 3.516(3) 3_565 ?
K2 P3 3.5789(18) 2_675 ?
P3 O1 1.478(2) 4_765 ?
P3 O2 1.481(2) . ?
P3 O3 1.609(2) 6_664 ?
P3 O3 1.612(2) 8_655 ?
P3 K2 3.5789(18) 1_565 ?
P3 K2 3.586(2) 7_565 ?
P3 Sr1 3.749(2) 5_554 ?
O1 P3 1.478(2) 3_475 ?
O1 K2 2.780(3) 1_565 ?
O1 K2 3.269(3) 3_575 ?
O3 P3 1.609(2) 6_665 ?
O3 P3 1.612(2) 7_465 ?
O2 K2 2.846(3) 7_565 ?
O2 K2 2.985(3) 1_565 ?

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
O2 Sr1 O2 97.22(4) . 8_655 ?
O2 Sr1 O2 97.22(4) . 7_465 ?
O2 Sr1 O2 138.48(11) 8_655 7_465 ?
O2 Sr1 O2 138.48(11) . 2_675 ?
O2 Sr1 O2 97.22(4) 8_655 2_675 ?
O2 Sr1 O2 97.22(4) 7_465 2_675 ?
O2 Sr1 O1 70.23(7) . . ?
O2 Sr1 O1 72.77(8) 8_655 . ?
O2 Sr1 O1 148.59(7) 7_465 . ?
O2 Sr1 O1 77.35(7) 2_675 . ?
O2 Sr1 O1 77.35(7) . 2_675 ?
O2 Sr1 O1 148.59(7) 8_655 2_675 ?
O2 Sr1 O1 72.77(8) 7_465 2_675 ?
O2 Sr1 O1 70.23(7) 2_675 2_675 ?
O1 Sr1 O1 76.35(11) . 2_675 ?
O2 Sr1 O1 148.59(7) . 8_655 ?
O2 Sr1 O1 70.23(7) 8_655 8_655 ?
O2 Sr1 O1 77.35(7) 7_465 8_655 ?
O2 Sr1 O1 72.77(8) 2_675 8_655 ?
O1 Sr1 O1 128.17(7) . 8_655 ?
O1 Sr1 O1 128.17(7) 2_675 8_655 ?
O2 Sr1 O1 72.77(8) . 7_465 ?
O2 Sr1 O1 77.35(7) 8_655 7_465 ?
O2 Sr1 O1 70.23(7) 7_465 7_465 ?
O2 Sr1 O1 148.59(7) 2_675 7_465 ?
O1 Sr1 O1 128.17(7) . 7_465 ?
O1 Sr1 O1 128.17(7) 2_675 7_465 ?
O1 Sr1 O1 76.35(11) 8_655 7_465 ?
O2 Sr1 P3 123.07(7) . 2_675 ?
O2 Sr1 P3 98.94(5) 8_655 2_675 ?
O2 Sr1 P3 105.17(6) 7_465 2_675 ?
O2 Sr1 P3 15.68(5) 2_675 2_675 ?
O1 Sr1 P3 63.52(6) . 2_675 ?
O1 Sr1 P3 61.37(5) 2_675 2_675 ?
O1 Sr1 P3 87.88(7) 8_655 2_675 ?
O1 Sr1 P3 164.16(5) 7_465 2_675 ?
O2 Sr1 P3 15.68(5) . . ?
O2 Sr1 P3 105.17(6) 8_655 . ?
O2 Sr1 P3 98.94(5) 7_465 . ?
O2 Sr1 P3 123.07(7) 2_675 . ?
O1 Sr1 P3 61.37(5) . . ?
O1 Sr1 P3 63.52(6) 2_675 . ?
O1 Sr1 P3 164.16(5) 8_655 . ?
O1 Sr1 P3 87.88(7) 7_465 . ?
P3 Sr1 P3 107.92(5) 2_675 . ?
O2 Sr1 P3 98.95(5) . 8_655 ?
O2 Sr1 P3 15.68(5) 8_655 8_655 ?
O2 Sr1 P3 123.07(7) 7_465 8_655 ?
O2 Sr1 P3 105.17(5) 2_675 8_655 ?
O1 Sr1 P3 87.88(7) . 8_655 ?
O1 Sr1 P3 164.16(5) 2_675 8_655 ?
O1 Sr1 P3 61.37(5) 8_655 8_655 ?
O1 Sr1 P3 63.52(6) 7_465 8_655 ?
P3 Sr1 P3 110.25(3) 2_675 8_655 ?
P3 Sr1 P3 110.25(3) . 8_655 ?
O2 Sr1 P3 105.17(5) . 7_465 ?
O2 Sr1 P3 123.07(7) 8_655 7_465 ?
O2 Sr1 P3 15.68(5) 7_465 7_465 ?
O2 Sr1 P3 98.94(5) 2_675 7_465 ?
O1 Sr1 P3 164.16(5) . 7_465 ?
O1 Sr1 P3 87.88(7) 2_675 7_465 ?
O1 Sr1 P3 63.52(6) 8_655 7_465 ?
O1 Sr1 P3 61.37(5) 7_465 7_465 ?
P3 Sr1 P3 110.25(3) 2_675 7_465 ?
P3 Sr1 P3 110.25(3) . 7_465 ?
P3 Sr1 P3 107.92(5) 8_655 7_465 ?
O1 K2 O1 122.47(12) 1_545 2_675 ?
O1 K2 O2 66.52(8) 1_545 8_645 ?
O1 K2 O2 164.14(6) 2_675 8_645 ?
O1 K2 O2 164.14(6) 1_545 7_465 ?
O1 K2 O2 66.52(8) 2_675 7_465 ?
O2 K2 O2 108.34(11) 8_645 7_465 ?
O1 K2 O2 115.34(7) 1_545 2_675 ?
O1 K2 O2 62.43(6) 2_675 2_675 ?
O2 K2 O2 102.32(8) 8_645 2_675 ?
O2 K2 O2 80.15(8) 7_465 2_675 ?
O1 K2 O2 62.43(6) 1_545 1_545 ?
O1 K2 O2 115.34(7) 2_675 1_545 ?
O2 K2 O2 80.15(8) 8_645 1_545 ?
O2 K2 O2 102.32(8) 7_465 1_545 ?
O2 K2 O2 175.85(9) 2_675 1_545 ?
O1 K2 O3 112.34(7) 1_545 2_665 ?
O1 K2 O3 117.26(7) 2_675 2_665 ?
O2 K2 O3 48.76(6) 8_645 2_665 ?
O2 K2 O3 68.88(7) 7_465 2_665 ?
O2 K2 O3 68.45(6) 2_675 2_665 ?
O2 K2 O3 115.49(7) 1_545 2_665 ?
O1 K2 O3 117.26(7) 1_545 . ?
O1 K2 O3 112.34(7) 2_675 . ?
O2 K2 O3 68.88(7) 8_645 . ?
O2 K2 O3 48.76(6) 7_465 . ?
O2 K2 O3 115.49(7) 2_675 . ?
O2 K2 O3 68.45(6) 1_545 . ?
O3 K2 O3 58.91(9) 2_665 . ?
O1 K2 O1 71.29(4) 1_545 3_465 ?
O1 K2 O1 71.29(4) 2_675 3_465 ?
O2 K2 O1 102.42(7) 8_645 3_465 ?
O2 K2 O1 124.42(6) 7_465 3_465 ?
O2 K2 O1 48.26(6) 2_675 3_465 ?
O2 K2 O1 128.13(7) 1_545 3_465 ?
O3 K2 O1 102.43(8) 2_665 3_465 ?
O3 K2 O1 160.98(6) . 3_465 ?
O1 K2 O1 71.29(4) 1_545 4_755 ?
O1 K2 O1 71.29(4) 2_675 4_755 ?
O2 K2 O1 124.42(6) 8_645 4_755 ?
O2 K2 O1 102.42(7) 7_465 4_755 ?
O2 K2 O1 128.13(7) 2_675 4_755 ?
O2 K2 O1 48.26(6) 1_545 4_755 ?
O3 K2 O1 160.98(6) 2_665 4_755 ?
O3 K2 O1 102.43(8) . 4_755 ?
O1 K2 O1 96.41(10) 3_465 4_755 ?
O1 K2 K2 61.23(6) 1_545 3_565 ?
O1 K2 K2 61.23(6) 2_675 3_565 ?
O2 K2 K2 125.83(5) 8_645 3_565 ?
O2 K2 K2 125.83(5) 7_465 3_565 ?
O2 K2 K2 87.92(5) 2_675 3_565 ?
O2 K2 K2 87.93(5) 1_545 3_565 ?
O3 K2 K2 150.54(5) 2_665 3_565 ?
O3 K2 K2 150.54(5) . 3_565 ?
O1 K2 K2 48.21(5) 3_465 3_565 ?
O1 K2 K2 48.21(5) 4_755 3_565 ?
O1 K2 P3 94.17(5) 1_545 2_675 ?
O1 K2 P3 63.07(5) 2_675 2_675 ?
O2 K2 P3 105.07(5) 8_645 2_675 ?
O2 K2 P3 101.69(5) 7_465 2_675 ?
O2 K2 P3 23.95(5) 2_675 2_675 ?
O2 K2 P3 152.29(6) 1_545 2_675 ?
O3 K2 P3 86.10(6) 2_665 2_675 ?
O3 K2 P3 139.11(5) . 2_675 ?
O1 K2 P3 24.40(4) 3_465 2_675 ?
O1 K2 P3 112.59(7) 4_755 2_675 ?
K2 K2 P3 66.73(3) 3_565 2_675 ?
O1 P3 O2 120.54(14) 4_765 . ?
O1 P3 O3 106.85(13) 4_765 6_664 ?
O2 P3 O3 110.82(13) . 6_664 ?
O1 P3 O3 111.06(13) 4_765 8_655 ?
O2 P3 O3 104.31(13) . 8_655 ?
O3 P3 O3 101.69(15) 6_664 8_655 ?
O1 P3 K2 65.97(10) 4_765 1_565 ?
O2 P3 K2 54.91(9) . 1_565 ?
O3 P3 K2 124.88(8) 6_664 1_565 ?
O3 P3 K2 132.73(9) 8_655 1_565 ?
O1 P3 K2 149.89(10) 4_765 7_565 ?
O2 P3 K2 49.14(10) . 7_565 ?
O3 P3 K2 103.00(9) 6_664 7_565 ?
O3 P3 K2 58.01(8) 8_655 7_565 ?
K2 P3 K2 99.78(5) 1_565 7_565 ?
O1 P3 Sr1 123.55(10) 4_765 . ?
O2 P3 Sr1 27.19(9) . . ?
O3 P3 Sr1 85.26(9) 6_664 . ?
O3 P3 Sr1 120.17(9) 8_655 . ?
K2 P3 Sr1 62.56(2) 1_565 . ?
K2 P3 Sr1 62.50(3) 7_565 . ?
O1 P3 Sr1 35.82(9) 4_765 5_554 ?
O2 P3 Sr1 154.61(10) . 5_554 ?
O3 P3 Sr1 90.07(10) 6_664 5_554 ?
O3 P3 Sr1 84.47(9) 8_655 5_554 ?
K2 P3 Sr1 101.58(3) 1_565 5_554 ?
K2 P3 Sr1 141.88(3) 7_565 5_554 ?
Sr1 P3 Sr1 155.36(2) . 5_554 ?
P3 O1 Sr1 125.44(13) 3_475 . ?
P3 O1 K2 130.29(12) 3_475 1_565 ?
Sr1 O1 K2 87.80(8) . 1_565 ?
P3 O1 K2 89.64(11) 3_475 3_575 ?
Sr1 O1 K2 144.39(8) . 3_575 ?
K2 O1 K2 70.56(8) 1_565 3_575 ?
P3 O3 P3 130.03(15) 6_665 7_465 ?
P3 O3 K2 124.05(11) 6_665 . ?
P3 O3 K2 95.42(10) 7_465 . ?
P3 O2 Sr1 137.13(13) . . ?
P3 O2 K2 107.69(12) . 7_565 ?
Sr1 O2 K2 90.15(7) . 7_565 ?
P3 O2 K2 101.13(11) . 1_565 ?
Sr1 O2 K2 87.05(6) . 1_565 ?
K2 O2 K2 139.99(8) 7_565 1_565 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.085
