
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 23/03/2015'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic            ?
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted                   ?
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code                   ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code                 ?
_journal_paper_category                  ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'Acta Crystallographica Section C'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

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

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section C'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
; ?      # name
;
; ?      # footnote
;
; ?      # address
;

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

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
#Crystal Impact GbR, Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
#Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods
#and Refinement, Bari, Rome, Italy.

# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R.
#SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103


# use this reference if SIR2011 was used for solving of the structure
#Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano,
#G.L., Giacovazzo, C., Mallamo. M., Mazzone, A., Polidori, G., Spagna, R.
#SIR2011: a new package for crystal structure determination and refinement,
#J.Appl.Cryst. (2012) 45, 357-361

# enable this reference if bond valences were calculated
#Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

# enable this reference if Xshape wase used for crystal shape refinement
#Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.


# enable this reference if Flack coefficient was refined
#Flack, H. D. (1983). Acta Cryst. A39, 876-881.
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Ca2 Na7.997 O24 S6'
_chemical_formula_weight                 840.3
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   trigonal
_symmetry_space_group_name_H-M           'R 3'
_symmetry_space_group_name_Hall          'R 3'
_symmetry_Int_Tables_number              146

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -y,x-y,z
 3   -x+y,-x,z
 4   x+2/3,y+1/3,z+1/3
 5   -y+2/3,x-y+1/3,z+1/3
 6   -x+y+2/3,-x+1/3,z+1/3
 7   x+1/3,y+2/3,z+2/3
 8   -y+1/3,x-y+2/3,z+2/3
 9   -x+y+1/3,-x+2/3,z+2/3

_cell_length_a                           15.7278
_cell_length_b                           15.7278
_cell_length_c                           22.0037
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             4713.704

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
1 0.529542
1 0 0
0 1 0
0 0 1
2 0.470458
-1 0 0
0 -1 0
0 0 1

_cell_formula_units_Z                    9

_cell_measurement_reflns_used            2509
_cell_measurement_theta_min              2.38
_cell_measurement_theta_max              24.29
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            2.6643
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     3744

_exptl_absorpt_coefficient_mu            1.428
_exptl_crystal_description               Table
_exptl_crystal_size_max                  0.05
_exptl_crystal_size_mid                  0.05
_exptl_crystal_size_min                  0.02
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    whie
_exptl_absorpt_correction_type           multi-scan
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          0.810
_exptl_absorpt_correction_T_max          0.860
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71069
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    11097
_diffrn_reflns_theta_min                 2.38
_diffrn_reflns_theta_max                 24.29
_diffrn_reflns_theta_full                24.29
_diffrn_measured_fraction_theta_max      1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_av_R_equivalents          0.0769
_diffrn_reflns_av_unetI/netI             0.0953
_diffrn_reflns_limit_h_min               -18
_diffrn_reflns_limit_h_max               18
_diffrn_reflns_limit_k_min               -18
_diffrn_reflns_limit_k_max               18
_diffrn_reflns_limit_l_min               -25
_diffrn_reflns_limit_l_max               25
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

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

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     2492
_reflns_number_gt                        1750
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0716
_refine_ls_wR_factor_gt                  0.0797
_refine_ls_R_factor_all                  0.1216
_refine_ls_wR_factor_ref                 0.0894
_refine_ls_goodness_of_fit_ref           1.69
_refine_ls_goodness_of_fit_gt            1.84
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 2492
_refine_ls_number_parameters             275
_refine_ls_number_restraints             19
_refine_ls_number_constraints            1
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0494
_refine_ls_shift/su_mean                 0.0106
_refine_diff_density_max                 1.60
_refine_diff_density_min                 -1.46
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_abs_structure_details
;  1231 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Ca  17.9482 -3.8455
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Na  14.2910 -2.9824
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    7.1479 -1.5627
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 S   10.4161 -2.6241
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
S3 . O30 . 1.45 0.05
S1 . O15 . 1.45 0.001
S2 . O8 . 1.45 0.05
S2 . O25 . 1.45 0.05
S3 . O18 . 1.45 0.05
S3 . O23 . 1.45 0.05
S3 . O19 . 1.45 0.05
S3 . O33 . 1.45 0.05
S3 . O34 . 1.45 0.001
S4 . O16 . 1.45 0.05
S4 . O17 . 1.45 0.05
S4 . O26 . 1.45 0.05
S4 . O28 . 1.45 0.05
S5 . O2 . 1.45 0.05
S5 . O13 . 1.45 0.05
S5 . O21 . 1.45 0.05
S6 . O20 . 1.45 0.05
S6 . O22 . 1.45 0.05
S1 . O32 . 1.45 0.05

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


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

# 9. 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_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  S1 S 0.8981(3) 0.7929(4) 0.6308(2) Uani 0.037(2) 9 1 d . . .
  S2 S 1.1130(5) 0.8834(4) 0.4630(3) Uani 0.053(3) 9 1 d . . .
  S3 S 0.5516(5) 1.1183(5) 0.6503(4) Uani 0.075(4) 9 1 d . . .
  S4 S 0.7772(6) 0.5575(5) 0.4894(3) Uani 0.059(4) 9 1 d . . .
  S5 S 0.4360(4) 0.5597(6) 0.5084(3) Uani 0.064(4) 9 1 d . . .
  S6 S 0.5677(6) 0.7850(7) 0.6817(3) Uani 0.092(5) 9 1 d . . .
  Ca1 Ca 1.1203(3) 0.8773(3) 0.3073(2) Uani 0.063(2) 9 1 d . . .
  Ca2 Ca 0.7208(8) 0.7243(7) 0.7360(4) Uani 0.171(8) 9 1 d . . .
  Na1 Na 1 1 0.7382(4) Uani 0.0293(18) 3 1 d . . .
  Na2 Na 1 1 0.3883(7) Uani 0.081(5) 3 1 d . . .
  Na3 Na 0.5413(4) 0.4507(4) 0.5014(3) Uani 0.052(3) 9 1 d . . .
  Na4 Na 0.8894(7) 0.7838(5) 0.4735(3) Uani 0.094(4) 9 1 d . . .
  Na5 Na 1 1 0.5403(4) Uani 0.054(3) 3 1 d . . .
  Na6 Na 0.6588(7) 0.6905(8) 0.5721(5) Uani 0.116(5) 9 1 d . . .
  Na7 Na 0.6635(6) 0.9678(6) 0.5719(5) Uani 0.105(5) 9 1 d . . .
  Na8 Na 1 1 0.2326(9) Uani 0.110(5) 3 1 d . . .
  Na9 Na 0.4385(5) 0.8891(4) 0.6654(3) Uani 0.076(3) 9 1 d . . .
  Na10 Na 0.666667 0.333333 0.4208(5) Uani 0.101(5) 3 1 d . .
  Na11 Na 0.7051(8) 0.9959(7) 0.7369(4) Uani 0.117(6) 9 1 d . . .
  Na12 Na 0.333333 0.666667 0.5989(12) Uani 0.195(14) 3 1 d . . . 
  O1 O 0.9131(11) 0.8353(11) 0.5724(7) Uani 0.100(4) 9 1 d . . .
  O2 O 0.5458(12) 0.6191(14) 0.5011(8) Uani 0.128(5) 9 1 d . . .
  O3 O 1.1508(11) 0.8576(11) 0.4062(7) Uani 0.104(5) 9 1 d . . .
  O4 O 0.7950(10) 0.7436(11) 0.6349(7) Uani 0.100(4) 9 1 d . . .
  O5 O 1.0672(12) 0.9366(11) 0.4604(7) Uani 0.104(5) 9 1 d . . .
  O6 O 0.9559(15) 0.8542(16) 0.6744(8) Uani 0.100(4) 9 0.75 d . . .
  O6' O 0.906(6) 0.847(4) 0.684(2) Uani 0.1145 9 0.25 d . . .
  O7 O 0.7653(17) 0.4543(14) 0.4930(8) Uani 0.134(7) 9 1 d . . .
  O8 O 1.2160(11) 0.9487(11) 0.4900(7) Uani 0.104(5) 9 1 d . . .
  O9 O 0.4263(12) 0.6108(13) 0.5672(9) Uani 0.128(5) 9 1 d . . .
  O10 O 0.6098(13) 0.7437(17) 0.6449(8) Uani 0.146(6) 9 1 d . . .
  O11 O 0.4022(12) 0.4566(14) 0.5087(8) Uani 0.128(5) 9 1 d . . .
  O12 O 0.9374(8) 0.7269(7) 0.6315(7) Uani 0.100(4) 9 1 d . . .
  O13 O 0.732(3) 0.621(3) 0.4984(17) Uani 0.134(7) 9 0.5 d . . .
  O13' O 0.720(3) 0.555(3) 0.5397(15) Uani 0.134(7) 9 0.5 d . . .
  O14 O 0.464(2) 1.0516(19) 0.6691(15) Uani 0.118(5) 9 0.5 d . . .
  O15 O 0.506(3) 1.101(2) 0.7034(14) Uani 0.118(5) 9 0.5 d . . .
  O16 O 0.5821(13) 0.8747(16) 0.6603(8) Uani 0.146(6) 9 1 d . . .
  O17 O 0.3947(12) 0.5872(14) 0.4590(8) Uani 0.128(5) 9 1 d . . .
  O18 O 0.5901(13) 0.7973(15) 0.7487(8) Uani 0.146(6) 9 1 d . . .
  O19 O 0.6447(12) 1.2152(9) 0.6503(7) Uani 0.118(5) 9 1 d . . .
  O20 O 0.4579(14) 0.7255(17) 0.6854(8) Uani 0.146(6) 9 1 d . . .
  O21 O 1.140(2) 0.856(2) 0.5211(12) Uani 0.104(5) 9 0.5 d . . .
  O22 O 0.7578(15) 0.6033(14) 0.4399(8) Uani 0.134(7) 9 1 d . . .
  O23 O 0.8859(15) 0.6307(13) 0.4985(8) Uani 0.134(7) 9 1 d . . .
  O24 O 0.701(2) 1.118(2) 0.8109(13) Uani 0.104(5) 9 0.5 d . . .
  O25 O 0.5244(12) 1.0997(9) 0.5855(8) Uani 0.118(5) 9 1 d . . .
  O26 O 0.591(2) 1.0545(19) 0.6344(15) Uani 0.118(5) 9 0.5 d . . .
  O27 O 0.6002(17) 1.1153(18) 0.7055(8) Uani 0.118(5) 9 0.5 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 S1 S 0.019(2) 0.053(3) 0.032(3) 0.012(2) 0.021(2) 0.005(3)
 S2 S 0.091(4) 0.048(3) 0.052(4) 0.059(4) -0.006(3) -0.012(3)
 S3 S 0.050(4) 0.048(4) 0.105(6) 0.008(3) -0.041(4) -0.017(4) 
 S4 S 0.086(5) 0.075(4) 0.045(3) 0.062(4) 0.031(3) 0.023(3)
 S5 S 0.036(3) 0.096(5) 0.060(5) 0.034(3) 0.025(3) 0.042(4)
 S6 S 0.073(5) 0.106(7) 0.044(4) 0.006(5) -0.001(4) 0.010(4)
 Ca1 Ca 0.063(3) 0.059(3) 0.088(4) 0.047(2) 0.017(2) 0.011(2)
 Ca2 Ca 0.291(12) 0.180(8) 0.122(6) 0.178(9) 0.026(7) 0.012(6)
 Na1 Na 0.030(2) 0.030(2) 0.028(3) 0.0149(10) 0 0
 Na2 Na 0.054(4) 0.054(4) 0.136(12) 0.027(2) 0 0
 Na3 Na 0.065(4) 0.057(3) 0.044(3) 0.039(3) -0.015(3) 0.007(3)
 Na4 Na 0.162(7) 0.046(4) 0.068(5) 0.046(4) -0.026(5) -0.002(3)
 Na5 Na 0.068(4) 0.068(4) 0.027(4) 0.034(2) 0 0
 Na6 Na 0.097(6) 0.168(8) 0.068(4) 0.055(6) -0.035(4) 0.023(5)
 Na7 Na 0.102(6) 0.088(5) 0.128(7) 0.049(4) 0.045(5) 0.001(5)
 Na8 Na 0.103(5) 0.103(5) 0.125(10) 0.052(2) 0 0
 Na9 Na 0.083(5) 0.020(3) 0.083(5) -0.006(3) 0.014(4) -0.008(3)
 Na10 Na 0.138(7) 0.138(7) 0.027(6) 0.069(4) 0 0
 Na11 Na 0.184(9) 0.100(7) 0.061(5) 0.066(6) 0.013(6) 0.017(4)
 Na12 Na 0.050(5) 0.050(5) 0.48(4) 0.025(3) 0 0
 O1 O 0.085(5) 0.106(6) 0.079(5) 0.026(4) -0.001(4) 0.009(4)
 O2 O 0.089(6) 0.145(8) 0.121(7) 0.038(5) 0.019(5) -0.001(6)
 O3 O 0.119(6) 0.115(6) 0.126(6) 0.095(5) -0.034(5) -0.037(5)
 O4 O 0.085(5) 0.106(6) 0.079(5) 0.026(4) -0.001(4) 0.009(4)
 O5 O 0.119(6) 0.115(6) 0.126(6) 0.095(5) -0.034(5) -0.037(5)
 O6 O 0.085(5) 0.106(6) 0.079(5) 0.026(4) -0.001(4) 0.009(4)
 O6'O 0.108129 0.05426 0.138837 0.008786 -0.013755 -0.00072
 O7 O 0.171(9) 0.135(8) 0.125(7) 0.099(7) -0.019(7) -0.031(6)
 O8 O 0.119(6) 0.115(6) 0.126(6) 0.095(5) -0.034(5) -0.037(5)
 O9 O 0.089(6) 0.145(8) 0.121(7) 0.038(5) 0.019(5) -0.001(6)
 O10 O 0.096(6) 0.164(9) 0.112(7) 0.016(6) -0.002(5) 0.013(6)
 O11 O 0.089(6) 0.145(8) 0.121(7) 0.038(5) 0.019(5) -0.001(6)
 O12 O 0.085(5) 0.106(6) 0.079(5) 0.026(4) -0.001(4) 0.009(4)
 O13 O 0.171(9) 0.135(8) 0.125(7) 0.099(7) -0.019(7) -0.031(6)
 O13'O 0.171(9) 0.135(8) 0.125(7) 0.099(7) -0.019(7) -0.031(6)
 O14 O 0.108(7) 0.055(5) 0.141(9) 0.003(4) -0.018(6) -0.004(5)
 O15 O 0.108(7) 0.055(5) 0.141(9) 0.003(4) -0.018(6) -0.004(5)
 O16 O 0.096(6) 0.164(9) 0.112(7) 0.016(6) -0.002(5) 0.013(6)
 O17 O 0.089(6) 0.145(8) 0.121(7) 0.038(5) 0.019(5) -0.001(6)
 O18 O 0.096(6) 0.164(9) 0.112(7) 0.016(6) -0.002(5) 0.013(6)
 O19 O 0.108(7) 0.055(5) 0.141(9) 0.003(4) -0.018(6) -0.004(5)
 O20 O 0.096(6) 0.164(9) 0.112(7) 0.016(6) -0.002(5) 0.013(6)
 O21 O 0.119(6) 0.115(6) 0.126(6) 0.095(5) -0.034(5) -0.037(5)
 O22 O 0.171(9) 0.135(8) 0.125(7) 0.099(7) -0.019(7) -0.031(6)
 O23 O 0.171(9) 0.135(8) 0.125(7) 0.099(7) -0.019(7) -0.031(6)
 O24 O 0.119(6) 0.115(6) 0.126(6) 0.095(5) -0.034(5) -0.037(5)
 O25 O 0.108(7) 0.055(5) 0.141(9) 0.003(4) -0.018(6) -0.004(5)
 O26 O 0.108(7) 0.055(5) 0.141(9) 0.003(4) -0.018(6) -0.004(5)
 O27 O 0.108(7) 0.055(5) 0.141(9) 0.003(4) -0.018(6) -0.004(5)

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
  
 #=======================================================================

# 10. STRUCTURE-FACTOR LIST



