#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/07/1100751.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100751
loop_
_publ_author_name
'Xunhua Mo'
'Erin Ferguson'
'Shiou-Jyh Hwu'
_publ_section_title
;

Salt-Inclusion Synthesis of Two New Polar Solids, Ba6Mn4Si12O34Cl3 and

Ba6Fe5Si11O34Cl3

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3121
_journal_page_last               3126
_journal_paper_doi               10.1021/ic050228t
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Ba6 Cl3 Fe5 O34 Si11'
_chemical_formula_weight         2062.63
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   6.8782(14)
_cell_length_b                   9.6635(19)
_cell_length_c                   13.098(3)
_cell_measurement_temperature    298(2)
_cell_volume                     870.6(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8568
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    9.407
_exptl_absorpt_correction_T_max  0.7047
_exptl_absorpt_correction_T_min  0.2111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Jacobson, R.A. REQAB, subroutine of Crystal 

Clear;Rigaku/MSC:

 The Woodlands, TX, 1999.

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             943
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.046
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.32(2)
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2195
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0177P)²+5.3028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                2135
_reflns_number_total             2195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050228tsi20050214_023827_2.cif
_cod_data_source_block           Ba6Fe5Si11O34Cl3(2)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               1100751
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
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
Ba1 Ba 0.0000 0.64563(5) 0.02160(4) 0.01945(12) Uani 1 2 d S . .
Ba2 Ba 0.5000 0.98042(6) 0.07570(4) 0.02731(15) Uani 1 2 d S . .
Ba3 Ba 0.5000 0.50429(8) -0.23036(8) 0.04077(19) Uani 1 2 d S . .
Fe1 Fe 0.0000 0.01795(12) -0.01001(9) 0.0168(3) Uani 1 2 d S . .
Fe2 Fe 0.0000 0.38939(12) 0.21452(9) 0.0137(2) Uani 1 2 d S . .
Si1 Si -0.2697(2) 0.83213(15) -0.16870(12) 0.0108(3) Uani 1 1 d . . .
Si2 Si -0.72949(19) 0.30506(14) 0.01903(13) 0.0137(3) Uani 1 1 d . . .
Fe3 Fe 0.0000 0.31980(17) -0.15886(12) 0.0265(4) Uani 0.50 2 d SP . .
Si3 Si 0.0000 0.31980(17) -0.15886(12) 0.0265(4) Uani 0.50 2 d SP . .
Si4 Si 0.0000 0.0307(2) -0.27180(17) 0.0130(4) Uani 1 2 d S . .
O1 O -0.7956(6) 0.1464(4) 0.0220(4) 0.0260(8) Uani 1 1 d . . .
O2 O 0.5000 0.8293(11) -0.1867(8) 0.054(3) Uani 1 2 d S . .
O3 O 0.0000 0.9026(6) 0.1188(4) 0.0174(12) Uani 1 2 d S . .
O4 O -0.1921(8) 0.9338(5) -0.2591(3) 0.0337(12) Uani 1 1 d . . .
O5 O 0.0000 0.1397(6) -0.1755(5) 0.0171(13) Uani 1 2 d S . .
O6 O -0.2052(8) 0.8885(4) -0.0612(3) 0.0286(11) Uani 1 1 d . . .
O7 O -0.1957(8) 0.6764(5) -0.1853(4) 0.0349(12) Uani 1 1 d . . .
O8 O 0.0000 0.4151(6) -0.2665(5) 0.0339(18) Uani 1 2 d S . .
O9 O 0.5000 0.300(2) 0.051(4) 0.030(10) Uani 0.44(8) 2 d SP . 1
O9A O 0.5000 0.315(3) -0.012(4) 0.044(12) Uani 0.56(8) 2 d SP . 2
O10 O -0.8001(11) 0.3976(6) 0.1114(5) 0.0514(18) Uani 1 1 d . . .
O11 O -0.8028(13) 0.3750(6) -0.0868(5) 0.062(2) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.1839(9) -0.2238(7) 0.079(3) Uani 0.50 2 d SP . .
Cl2 Cl 0.5000 0.6788(7) 0.0906(11) 0.059(4) Uani 0.64(2) 2 d SP . 1
Cl3 Cl 0.5000 0.6423(8) 0.0270(10) 0.024(3) Uani 0.36(2) 2 d SP . 2
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Ba1 O8 74.80(16) . 2_565 ?
O3 Ba1 O6 57.25(12) . . ?
O8 Ba1 O6 121.69(14) 2_565 . ?
O3 Ba1 O6 57.25(12) . 4 ?
O8 Ba1 O6 121.69(14) 2_565 4 ?
O6 Ba1 O6 57.26(19) . 4 ?
O3 Ba1 O10 122.11(15) . 4_455 ?
O8 Ba1 O10 56.74(14) 2_565 4_455 ?
O6 Ba1 O10 124.11(15) . 4_455 ?
O6 Ba1 O10 178.19(14) 4 4_455 ?
O3 Ba1 O10 122.11(15) . 1_655 ?
O8 Ba1 O10 56.74(14) 2_565 1_655 ?
O6 Ba1 O10 178.19(14) . 1_655 ?
O6 Ba1 O10 124.11(15) 4 1_655 ?
O10 Ba1 O10 54.5(2) 4_455 1_655 ?
O3 Ba1 O7 108.63(13) . . ?
O8 Ba1 O7 153.16(10) 2_565 . ?
O6 Ba1 O7 51.80(11) . . ?
O6 Ba1 O7 78.80(13) 4 . ?
O10 Ba1 O7 102.98(14) 4_455 . ?
O10 Ba1 O7 129.05(14) 1_655 . ?
O3 Ba1 O7 108.63(13) . 4 ?
O8 Ba1 O7 153.16(10) 2_565 4 ?
O6 Ba1 O7 78.80(13) . 4 ?
O6 Ba1 O7 51.80(11) 4 4 ?
O10 Ba1 O7 129.05(14) 4_455 4 ?
O10 Ba1 O7 102.98(13) 1_655 4 ?
O7 Ba1 O7 52.55(18) . 4 ?
O3 Ba1 O11 155.47(14) . 4_455 ?
O8 Ba1 O11 105.04(15) 2_565 4_455 ?
O6 Ba1 O11 106.16(14) . 4_455 ?
O6 Ba1 O11 132.51(14) 4 4_455 ?
O10 Ba1 O11 48.86(13) 4_455 4_455 ?
O10 Ba1 O11 73.85(15) 1_655 4_455 ?
O7 Ba1 O11 60.50(13) . 4_455 ?
O7 Ba1 O11 82.80(13) 4 4_455 ?
O3 Ba1 O11 155.47(14) . 1_655 ?
O8 Ba1 O11 105.04(15) 2_565 1_655 ?
O6 Ba1 O11 132.51(14) . 1_655 ?
O6 Ba1 O11 106.16(14) 4 1_655 ?
O10 Ba1 O11 73.85(15) 4_455 1_655 ?
O10 Ba1 O11 48.86(13) 1_655 1_655 ?
O7 Ba1 O11 82.80(13) . 1_655 ?
O7 Ba1 O11 60.50(13) 4 1_655 ?
O11 Ba1 O11 49.0(3) 4_455 1_655 ?
O3 Ba1 Cl3 89.95(19) . 1_455 ?
O8 Ba1 Cl3 88.7(2) 2_565 1_455 ?
O6 Ba1 Cl3 62.36(15) . 1_455 ?
O6 Ba1 Cl3 119.61(15) 4 1_455 ?
O10 Ba1 Cl3 61.75(16) 4_455 1_455 ?
O10 Ba1 Cl3 116.24(16) 1_655 1_455 ?
O7 Ba1 Cl3 64.9(2) . 1_455 ?
O7 Ba1 Cl3 117.5(2) 4 1_455 ?
O11 Ba1 Cl3 65.6(2) 4_455 1_455 ?
O11 Ba1 Cl3 114.6(2) 1_655 1_455 ?
O3 Ba1 Cl3 89.95(19) . . ?
O8 Ba1 Cl3 88.7(2) 2_565 . ?
O6 Ba1 Cl3 119.61(15) . . ?
O6 Ba1 Cl3 62.36(15) 4 . ?
O10 Ba1 Cl3 116.24(16) 4_455 . ?
O10 Ba1 Cl3 61.75(16) 1_655 . ?
O7 Ba1 Cl3 117.5(2) . . ?
O7 Ba1 Cl3 64.9(2) 4 . ?
O11 Ba1 Cl3 114.6(2) 4_455 . ?
O11 Ba1 Cl3 65.6(2) 1_655 . ?
Cl3 Ba1 Cl3 177.4(4) 1_455 . ?
O1 Ba2 O1 98.51(17) 4_565 1_665 ?
O1 Ba2 O6 124.09(15) 4_565 4 ?
O1 Ba2 O6 58.82(13) 1_665 4 ?
O1 Ba2 O6 58.82(13) 4_565 1_655 ?
O1 Ba2 O6 124.09(15) 1_665 1_655 ?
O6 Ba2 O6 90.74(18) 4 1_655 ?
O1 Ba2 Cl2 127.87(11) 4_565 . ?
O1 Ba2 Cl2 127.87(11) 1_665 . ?
O6 Ba2 Cl2 74.4(2) 4 . ?
O6 Ba2 Cl2 74.4(2) 1_655 . ?
O1 Ba2 Cl1 122.25(14) 4_565 2_665 ?
O1 Ba2 Cl1 122.25(14) 1_665 2_665 ?
O6 Ba2 Cl1 112.16(14) 4 2_665 ?
O6 Ba2 Cl1 112.16(14) 1_655 2_665 ?
Cl2 Ba2 Cl1 55.0(3) . 2_665 ?
O1 Ba2 O9 51.6(3) 4_565 1_565 ?
O1 Ba2 O9 51.6(3) 1_665 1_565 ?
O6 Ba2 O9 104.2(7) 4 1_565 ?
O6 Ba2 O9 104.2(7) 1_655 1_565 ?
Cl2 Ba2 O9 177.9(11) . 1_565 ?
Cl1 Ba2 O9 127.1(11) 2_665 1_565 ?
O1 Ba2 O4 60.77(15) 4_565 3_675 ?
O1 Ba2 O4 122.27(13) 1_665 3_675 ?
O6 Ba2 O4 175.13(13) 4 3_675 ?
O6 Ba2 O4 92.08(12) 1_655 3_675 ?
Cl2 Ba2 O4 102.6(2) . 3_675 ?
Cl1 Ba2 O4 63.05(15) 2_665 3_675 ?
O9 Ba2 O4 79.0(8) 1_565 3_675 ?
O1 Ba2 O4 122.27(13) 4_565 2_575 ?
O1 Ba2 O4 60.77(15) 1_665 2_575 ?
O6 Ba2 O4 92.08(12) 4 2_575 ?
O6 Ba2 O4 175.13(13) 1_655 2_575 ?
Cl2 Ba2 O4 102.6(2) . 2_575 ?
Cl1 Ba2 O4 63.05(15) 2_665 2_575 ?
O9 Ba2 O4 79.0(8) 1_565 2_575 ?
O4 Ba2 O4 84.85(17) 3_675 2_575 ?
O1 Ba2 Cl3 122.44(13) 4_565 . ?
O1 Ba2 Cl3 122.44(13) 1_665 . ?
O6 Ba2 Cl3 64.74(15) 4 . ?
O6 Ba2 Cl3 64.74(15) 1_655 . ?
Cl2 Ba2 Cl3 14.9(2) . . ?
Cl1 Ba2 Cl3 69.9(3) 2_665 . ?
O9 Ba2 Cl3 163.0(11) 1_565 . ?
O4 Ba2 Cl3 113.04(17) 3_675 . ?
O4 Ba2 Cl3 113.04(17) 2_575 . ?
O1 Ba2 Si2 24.52(8) 4_565 4_565 ?
O1 Ba2 Si2 75.91(9) 1_665 4_565 ?
O6 Ba2 Si2 117.09(9) 4 4_565 ?
O6 Ba2 Si2 80.18(9) 1_655 4_565 ?
Cl2 Ba2 Si2 152.35(9) . 4_565 ?
Cl1 Ba2 Si2 128.99(14) 2_665 4_565 ?
O9 Ba2 Si2 27.0(3) 1_565 4_565 ?
O4 Ba2 Si2 67.36(10) 3_675 4_565 ?
O4 Ba2 Si2 102.03(9) 2_575 4_565 ?
Cl3 Ba2 Si2 144.90(14) . 4_565 ?
O1 Ba2 Si2 75.91(9) 4_565 1_665 ?
O1 Ba2 Si2 24.52(8) 1_665 1_665 ?
O6 Ba2 Si2 80.18(9) 4 1_665 ?
O6 Ba2 Si2 117.09(9) 1_655 1_665 ?
Cl2 Ba2 Si2 152.35(9) . 1_665 ?
Cl1 Ba2 Si2 128.99(14) 2_665 1_665 ?
O9 Ba2 Si2 27.0(3) 1_565 1_665 ?
O4 Ba2 Si2 102.03(9) 3_675 1_665 ?
O4 Ba2 Si2 67.36(10) 2_575 1_665 ?
Cl3 Ba2 Si2 144.90(14) . 1_665 ?
Si2 Ba2 Si2 52.17(4) 4_565 1_665 ?
O7 Ba3 O7 99.7(2) 1_655 4 ?
O7 Ba3 Cl2 122.54(14) 1_655 2_664 ?
O7 Ba3 Cl2 122.54(14) 4 2_664 ?
O7 Ba3 O11 66.21(18) 1_655 4 ?
O7 Ba3 O11 129.31(17) 4 4 ?
Cl2 Ba3 O11 104.1(2) 2_664 4 ?
O7 Ba3 O11 129.31(17) 1_655 1_655 ?
O7 Ba3 O11 66.21(18) 4 1_655 ?
Cl2 Ba3 O11 104.1(2) 2_664 1_655 ?
O11 Ba3 O11 85.4(3) 4 1_655 ?
O7 Ba3 O10 118.12(17) 1_655 3_664 ?
O7 Ba3 O10 56.27(15) 4 3_664 ?
Cl2 Ba3 O10 69.4(2) 2_664 3_664 ?
O11 Ba3 O10 173.32(18) 4 3_664 ?
O11 Ba3 O10 94.74(15) 1_655 3_664 ?
O7 Ba3 O10 56.27(15) 1_655 2_564 ?
O7 Ba3 O10 118.12(17) 4 2_564 ?
Cl2 Ba3 O10 69.4(2) 2_664 2_564 ?
O11 Ba3 O10 94.74(15) 4 2_564 ?
O11 Ba3 O10 173.32(18) 1_655 2_564 ?
O10 Ba3 O10 84.3(2) 3_664 2_564 ?
O7 Ba3 Cl1 126.96(12) 1_655 . ?
O7 Ba3 Cl1 126.96(12) 4 . ?
Cl2 Ba3 Cl1 54.6(3) 2_664 . ?
O11 Ba3 Cl1 64.94(17) 4 . ?
O11 Ba3 Cl1 64.94(17) 1_655 . ?
O10 Ba3 Cl1 109.08(17) 3_664 . ?
O10 Ba3 Cl1 109.08(17) 2_564 . ?
O7 Ba3 O2 50.48(10) 1_655 . ?
O7 Ba3 O2 50.48(10) 4 . ?
Cl2 Ba3 O2 137.3(3) 2_664 . ?
O11 Ba3 O2 106.88(18) 4 . ?
O11 Ba3 O2 106.88(18) 1_655 . ?
O10 Ba3 O2 79.49(18) 3_664 . ?
O10 Ba3 O2 79.49(18) 2_564 . ?
Cl1 Ba3 O2 168.1(2) . . ?
O7 Ba3 Cl3 116.37(14) 1_655 2_664 ?
O7 Ba3 Cl3 116.37(14) 4 2_664 ?
Cl2 Ba3 Cl3 13.00(17) 2_664 2_664 ?
O11 Ba3 Cl3 113.18(18) 4 2_664 ?
O11 Ba3 Cl3 113.18(18) 1_655 2_664 ?
O10 Ba3 Cl3 60.65(16) 3_664 2_664 ?
O10 Ba3 Cl3 60.65(16) 2_564 2_664 ?
Cl1 Ba3 Cl3 67.6(2) . 2_664 ?
O2 Ba3 Cl3 124.3(3) . 2_664 ?
O7 Ba3 Cl3 64.92(12) 1_655 . ?
O7 Ba3 Cl3 64.92(12) 4 . ?
Cl2 Ba3 Cl3 164.6(3) 2_664 . ?
O11 Ba3 Cl3 65.19(14) 4 . ?
O11 Ba3 Cl3 65.19(14) 1_655 . ?
O10 Ba3 Cl3 120.88(12) 3_664 . ?
O10 Ba3 Cl3 120.88(12) 2_564 . ?
Cl1 Ba3 Cl3 110.0(2) . . ?
O2 Ba3 Cl3 58.1(2) . . ?
Cl3 Ba3 Cl3 177.56(16) 2_664 . ?
O7 Ba3 Si1 24.35(10) 1_655 1_655 ?
O7 Ba3 Si1 75.85(10) 4 1_655 ?
Cl2 Ba3 Si1 134.6(2) 2_664 1_655 ?
O11 Ba3 Si1 85.58(13) 4 1_655 ?
O11 Ba3 Si1 120.95(13) 1_655 1_655 ?
O10 Ba3 Si1 100.01(13) 3_664 1_655 ?
O10 Ba3 Si1 65.69(11) 2_564 1_655 ?
Cl1 Ba3 Si1 149.94(9) . 1_655 ?
O2 Ba3 Si1 26.13(3) . 1_655 ?
Cl3 Ba3 Si1 123.92(16) 2_664 1_655 ?
Cl3 Ba3 Si1 58.16(9) . 1_655 ?
O1 Fe1 O1 94.0(3) 1_655 4_455 ?
O1 Fe1 O6 173.0(2) 1_655 1_545 ?
O1 Fe1 O6 87.8(2) 4_455 1_545 ?
O1 Fe1 O6 87.8(2) 1_655 4_545 ?
O1 Fe1 O6 173.0(2) 4_455 4_545 ?
O6 Fe1 O6 89.6(3) 1_545 4_545 ?
O1 Fe1 O3 100.02(19) 1_655 1_545 ?
O1 Fe1 O3 100.02(19) 4_455 1_545 ?
O6 Fe1 O3 86.28(16) 1_545 1_545 ?
O6 Fe1 O3 86.28(16) 4_545 1_545 ?
O1 Fe1 Ba1 128.08(13) 1_655 1_545 ?
O1 Fe1 Ba1 128.08(13) 4_455 1_545 ?
O6 Fe1 Ba1 54.36(14) 1_545 1_545 ?
O6 Fe1 Ba1 54.36(14) 4_545 1_545 ?
O3 Fe1 Ba1 49.98(15) 1_545 1_545 ?
O1 Fe1 Ba2 45.98(13) 1_655 1_545 ?
O1 Fe1 Ba2 133.56(16) 4_455 1_545 ?
O6 Fe1 Ba2 135.07(16) 1_545 1_545 ?
O6 Fe1 Ba2 51.27(15) 4_545 1_545 ?
O3 Fe1 Ba2 71.78(2) 1_545 1_545 ?
Ba1 Fe1 Ba2 82.28(2) 1_545 1_545 ?
O1 Fe1 Ba2 133.56(16) 1_655 1_445 ?
O1 Fe1 Ba2 45.98(13) 4_455 1_445 ?
O6 Fe1 Ba2 51.27(15) 1_545 1_445 ?
O6 Fe1 Ba2 135.07(16) 4_545 1_445 ?
O3 Fe1 Ba2 71.78(2) 1_545 1_445 ?
Ba1 Fe1 Ba2 82.28(2) 1_545 1_445 ?
Ba2 Fe1 Ba2 142.13(4) 1_545 1_445 ?
O8 Fe2 O10 92.9(2) 2_565 4_455 ?
O8 Fe2 O10 92.9(2) 2_565 1_655 ?
O10 Fe2 O10 90.9(5) 4_455 1_655 ?
O8 Fe2 O7 103.4(2) 2_565 2_565 ?
O10 Fe2 O7 163.7(2) 4_455 2_565 ?
O10 Fe2 O7 89.6(3) 1_655 2_565 ?
O8 Fe2 O7 103.4(2) 2_565 3_565 ?
O10 Fe2 O7 89.6(3) 4_455 3_565 ?
O10 Fe2 O7 163.7(2) 1_655 3_565 ?
O7 Fe2 O7 85.4(3) 2_565 3_565 ?
O8 Fe2 Ba1 53.06(19) 2_565 . ?
O10 Fe2 Ba1 58.1(2) 4_455 . ?
O10 Fe2 Ba1 58.1(2) 1_655 . ?
O7 Fe2 Ba1 134.15(14) 2_565 . ?
O7 Fe2 Ba1 134.15(14) 3_565 . ?
O8 Fe2 Ba3 72.31(4) 2_565 2_665 ?
O10 Fe2 Ba3 142.8(2) 4_455 2_665 ?
O10 Fe2 Ba3 57.1(2) 1_655 2_665 ?
O7 Fe2 Ba3 47.34(14) 2_565 2_665 ?
O7 Fe2 Ba3 126.64(17) 3_565 2_665 ?
Ba1 Fe2 Ba3 86.81(2) . 2_665 ?
O8 Fe2 Ba3 72.31(4) 2_565 2_565 ?
O10 Fe2 Ba3 57.1(2) 4_455 2_565 ?
O10 Fe2 Ba3 142.8(2) 1_655 2_565 ?
O7 Fe2 Ba3 126.64(17) 2_565 2_565 ?
O7 Fe2 Ba3 47.34(14) 3_565 2_565 ?
Ba1 Fe2 Ba3 86.81(2) . 2_565 ?
Ba3 Fe2 Ba3 139.88(4) 2_665 2_565 ?
O6 Si1 O2 114.6(5) . 1_455 ?
O6 Si1 O7 110.9(3) . . ?
O2 Si1 O7 106.1(4) 1_455 . ?
O6 Si1 O4 110.4(2) . . ?
O2 Si1 O4 103.2(4) 1_455 . ?
O7 Si1 O4 111.3(3) . . ?
O6 Si1 Ba1 53.63(18) . . ?
O2 Si1 Ba1 127.2(3) 1_455 . ?
O7 Si1 Ba1 57.3(2) . . ?
O4 Si1 Ba1 129.6(2) . . ?
O6 Si1 Ba3 128.59(16) . 1_455 ?
O2 Si1 Ba3 61.4(4) 1_455 1_455 ?
O7 Si1 Ba3 44.75(19) . 1_455 ?
O4 Si1 Ba3 120.49(18) . 1_455 ?
Ba1 Si1 Ba3 86.67(4) . 1_455 ?
O10 Si2 O1 115.9(3) . . ?
O10 Si2 O11 108.8(4) . . ?
O1 Si2 O11 109.4(3) . . ?
O10 Si2 O9A 117.3(10) . 1_455 ?
O1 Si2 O9A 109.6(10) . 1_455 ?
O11 Si2 O9A 93(2) . 1_455 ?
O10 Si2 O9 96.7(19) . 1_455 ?
O1 Si2 O9 103.7(8) . 1_455 ?
O11 Si2 O9 122.3(16) . 1_455 ?
O9A Si2 O9 30.0(7) 1_455 1_455 ?
O10 Si2 Ba2 118.1(3) . 1_445 ?
O1 Si2 Ba2 44.13(15) . 1_445 ?
O11 Si2 Ba2 132.6(3) . 1_445 ?
O9A Si2 Ba2 71.1(15) 1_455 1_445 ?
O9 Si2 Ba2 59.6(7) 1_455 1_445 ?
O10 Si2 Ba1 49.4(3) . 1_455 ?
O1 Si2 Ba1 133.97(17) . 1_455 ?
O11 Si2 Ba1 59.5(3) . 1_455 ?
O9A Si2 Ba1 115.4(12) 1_455 1_455 ?
O9 Si2 Ba1 120.1(10) 1_455 1_455 ?
Ba2 Si2 Ba1 167.25(5) 1_445 1_455 ?
O8 Fe3 O11 106.7(2) . 1_655 ?
O8 Fe3 O11 106.7(2) . 4_455 ?
O11 Fe3 O11 102.7(6) 1_655 4_455 ?
O8 Fe3 O5 116.0(3) . . ?
O11 Fe3 O5 111.9(2) 1_655 . ?
O11 Fe3 O5 111.9(2) 4_455 . ?
O3 Si4 O4 109.2(2) 2_564 1_545 ?
O3 Si4 O4 109.2(2) 2_564 4_545 ?
O4 Si4 O4 108.5(4) 1_545 4_545 ?
O3 Si4 O5 115.9(3) 2_564 . ?
O4 Si4 O5 106.9(2) 1_545 . ?
O4 Si4 O5 106.9(2) 4_545 . ?
Si2 O1 Fe1 145.3(3) . 1_455 ?
Si2 O1 Ba2 111.3(2) . 1_445 ?
Fe1 O1 Ba2 103.02(16) 1_455 1_445 ?
Si1 O2 Si1 163.0(8) 1_655 4 ?
Si1 O2 Ba3 92.5(4) 1_655 . ?
Si1 O2 Ba3 92.5(4) 4 . ?
Si4 O3 Fe1 122.3(3) 2_565 1_565 ?
Si4 O3 Ba1 141.3(3) 2_565 . ?
Fe1 O3 Ba1 96.3(2) 1_565 . ?
Si4 O4 Si1 133.4(3) 1_565 . ?
Si4 O4 Ba2 109.0(2) 1_565 2_574 ?
Si1 O4 Ba2 116.1(2) . 2_574 ?
Si4 O5 Fe3 137.0(4) . . ?
Si1 O6 Fe1 135.7(3) . 1_565 ?
Si1 O6 Ba2 118.1(3) . 1_455 ?
Fe1 O6 Ba2 95.49(17) 1_565 1_455 ?
Si1 O6 Ba1 100.9(2) . . ?
Fe1 O6 Ba1 92.10(18) 1_565 . ?
Ba2 O6 Ba1 110.95(14) 1_455 . ?
Si1 O7 Fe2 127.3(3) . 2_564 ?
Si1 O7 Ba3 110.9(3) . 1_455 ?
Fe2 O7 Ba3 100.45(18) 2_564 1_455 ?
Si1 O7 Ba1 96.4(2) . . ?
Fe2 O7 Ba1 104.9(2) 2_564 . ?
Ba3 O7 Ba1 118.11(18) 1_455 . ?
Fe3 O8 Fe2 130.6(4) . 2_564 ?
Fe3 O8 Ba1 134.9(3) . 2_564 ?
Fe2 O8 Ba1 94.5(2) 2_564 2_564 ?
Si2 O9 Si2 150(4) 4 1_655 ?
Si2 O9 Ba2 93.4(9) 4 1_545 ?
Si2 O9 Ba2 93.4(9) 1_655 1_545 ?
Si2 O9A Si2 150(4) 4 1_655 ?
Si2 O10 Fe2 137.0(3) . 1_455 ?
Si2 O10 Ba1 107.0(3) . 1_455 ?
Fe2 O10 Ba1 88.9(3) 1_455 1_455 ?
Si2 O10 Ba3 118.9(4) . 2_565 ?
Fe2 O10 Ba3 91.1(2) 1_455 2_565 ?
Ba1 O10 Ba3 108.99(17) 1_455 2_565 ?
Si2 O11 Si3 125.4(4) . 1_455 ?
Si2 O11 Fe3 125.4(4) . 1_455 ?
Si3 O11 Fe3 0.00(9) 1_455 1_455 ?
Si2 O11 Ba3 118.8(4) . 1_455 ?
Si3 O11 Ba3 108.8(3) 1_455 1_455 ?
Fe3 O11 Ba3 108.8(3) 1_455 1_455 ?
Si2 O11 Ba1 95.2(3) . 1_455 ?
Si3 O11 Ba1 99.1(3) 1_455 1_455 ?
Fe3 O11 Ba1 99.1(3) 1_455 1_455 ?
Ba3 O11 Ba1 102.81(16) 1_455 1_455 ?
Ba2 Cl1 Ba3 119.6(3) 2_664 . ?
Ba2 Cl2 Ba3 130.8(5) . 2_665 ?
Ba2 Cl2 Ba1 94.17(8) . . ?
Ba3 Cl2 Ba1 98.51(10) 2_665 . ?
Ba2 Cl2 Ba1 94.17(8) . 1_655 ?
Ba3 Cl2 Ba1 98.51(10) 2_665 1_655 ?
Ba1 Cl2 Ba1 148.9(5) . 1_655 ?
Ba2 Cl3 Ba1 89.69(15) . 1_655 ?
Ba2 Cl3 Ba1 89.70(15) . . ?
Ba1 Cl3 Ba1 177.4(4) 1_655 . ?
Ba2 Cl3 Ba3 103.0(4) . 2_665 ?
Ba1 Cl3 Ba3 91.29(18) 1_655 2_665 ?
Ba1 Cl3 Ba3 91.29(18) . 2_665 ?
Ba2 Cl3 Ba3 122.6(3) . . ?
Ba1 Cl3 Ba3 89.1(2) 1_655 . ?
Ba1 Cl3 Ba3 89.1(2) . . ?
Ba3 Cl3 Ba3 134.4(2) 2_665 . ?
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
Ba1 O3 2.791(5) . ?
Ba1 O8 2.836(6) 2_565 ?
Ba1 O6 2.945(5) . ?
Ba1 O6 2.945(5) 4 ?
Ba1 O10 3.003(8) 4_455 ?
Ba1 O10 3.003(8) 1_655 ?
Ba1 O7 3.041(6) . ?
Ba1 O7 3.041(6) 4 ?
Ba1 O11 3.270(8) 4_455 ?
Ba1 O11 3.270(8) 1_655 ?
Ba1 Cl3 3.4400(7) 1_455 ?
Ba1 Cl3 3.4400(7) . ?
Ba2 O1 2.683(4) 4_565 ?
Ba2 O1 2.683(4) 1_665 ?
Ba2 O6 2.849(5) 4 ?
Ba2 O6 2.849(5) 1_655 ?
Ba2 Cl2 2.922(6) . ?
Ba2 Cl1 3.069(9) 2_665 ?
Ba2 O9 3.10(2) 1_565 ?
Ba2 O4 3.140(5) 3_675 ?
Ba2 O4 3.140(5) 2_575 ?
Ba2 Cl3 3.329(9) . ?
Ba2 Si2 3.5895(15) 4_565 ?
Ba2 Si2 3.5895(15) 1_665 ?
Ba3 O7 2.738(5) 1_655 ?
Ba3 O7 2.738(5) 4 ?
Ba3 Cl2 2.938(9) 2_664 ?
Ba3 O11 3.072(7) 4 ?
Ba3 O11 3.072(7) 1_655 ?
Ba3 O10 3.074(7) 3_664 ?
Ba3 O10 3.074(7) 2_564 ?
Ba3 Cl1 3.097(9) . ?
Ba3 O2 3.193(11) . ?
Ba3 Cl3 3.480(11) 2_664 ?
Ba3 Cl3 3.625(14) . ?
Ba3 Si1 3.6329(17) 1_655 ?
Fe1 O1 1.922(4) 1_655 ?
Fe1 O1 1.922(4) 4_455 ?
Fe1 O6 2.002(4) 1_545 ?
Fe1 O6 2.002(4) 4_545 ?
Fe1 O3 2.022(6) 1_545 ?
Fe1 Ba1 3.6217(15) 1_545 ?
Fe1 Ba2 3.6358(8) 1_545 ?
Fe1 Ba2 3.6358(8) 1_445 ?
Fe2 O8 1.906(6) 2_565 ?
Fe2 O10 1.929(5) 4_455 ?
Fe2 O10 1.929(5) 1_655 ?
Fe2 O7 1.984(5) 2_565 ?
Fe2 O7 1.984(5) 3_565 ?
Fe2 Ba3 3.6612(8) 2_665 ?
Fe2 Ba3 3.6612(8) 2_565 ?
Si1 O6 1.573(4) . ?
Si1 O2 1.602(2) 1_455 ?
Si1 O7 1.603(5) . ?
Si1 O4 1.628(5) . ?
Si1 Ba3 3.6329(17) 1_455 ?
Si2 O10 1.582(5) . ?
Si2 O1 1.600(4) . ?
Si2 O11 1.623(6) . ?
Si2 O9A 1.634(15) 1_455 ?
Si2 O9 1.635(14) 1_455 ?
Si2 Ba2 3.5895(15) 1_445 ?
Si2 Ba1 3.7808(15) 1_455 ?
Fe3 O8 1.684(6) . ?
Fe3 O11 1.736(7) 1_655 ?
Fe3 O11 1.736(7) 4_455 ?
Fe3 O5 1.754(6) . ?
Si4 O3 1.571(5) 2_564 ?
Si4 O4 1.628(5) 1_545 ?
Si4 O4 1.628(5) 4_545 ?
Si4 O5 1.644(6) . ?
O1 Fe1 1.922(4) 1_455 ?
O1 Ba2 2.683(4) 1_445 ?
O2 Si1 1.602(2) 1_655 ?
O2 Si1 1.602(2) 4 ?
O3 Si4 1.571(5) 2_565 ?
O3 Fe1 2.022(6) 1_565 ?
O4 Si4 1.628(5) 1_565 ?
O4 Ba2 3.140(5) 2_574 ?
O6 Fe1 2.002(4) 1_565 ?
O6 Ba2 2.849(5) 1_455 ?
O7 Fe2 1.984(5) 2_564 ?
O7 Ba3 2.738(5) 1_455 ?
O8 Fe2 1.906(6) 2_564 ?
O8 Ba1 2.836(6) 2_564 ?
O9 Si2 1.635(14) 4 ?
O9 Si2 1.635(14) 1_655 ?
O9 Ba2 3.10(2) 1_545 ?
O9A Si2 1.634(15) 4 ?
O9A Si2 1.634(15) 1_655 ?
O10 Fe2 1.929(5) 1_455 ?
O10 Ba1 3.003(8) 1_455 ?
O10 Ba3 3.074(7) 2_565 ?
O11 Si3 1.736(7) 1_455 ?
O11 Fe3 1.736(7) 1_455 ?
O11 Ba3 3.072(7) 1_455 ?
O11 Ba1 3.270(8) 1_455 ?
Cl1 Ba2 3.069(9) 2_664 ?
Cl2 Ba3 2.938(9) 2_665 ?
Cl2 Ba1 3.570(4) 1_655 ?
Cl3 Ba1 3.4400(7) 1_655 ?
Cl3 Ba3 3.480(11) 2_665 ?
