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

_audit_creation_method                   'Jana2006 Version : 20/02/2023'


# 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                    'Ba2 Mn1 S3'
_chemical_formula_weight                 425.8
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'P n m a'
_symmetry_space_group_name_Hall          '-P -2xabc;-2yb;-2zac'
_symmetry_Int_Tables_number              62

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

_cell_length_a                           8.88960(10)
_cell_length_b                           4.33630(10)
_cell_length_c                           17.2210(2)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             663.835(19)

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
 ? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            4.260
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     59.804

_exptl_absorpt_coefficient_mu            0
_exptl_crystal_description               '300 K neutron crystal'
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
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                   neutron
_diffrn_radiation_source                 'ISIS spallation source'
_diffrn_radiation_wavelength             0.41-7.44
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device               ?
_diffrn_measurement_device_type          'SXD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               'time-of-flight LAUE'
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    4616
_diffrn_reflns_theta_min                 3.34
_diffrn_reflns_theta_max                 77.18
_diffrn_reflns_theta_full                16.48
_diffrn_measured_fraction_theta_max      0.21
_diffrn_measured_fraction_theta_full     0.93
_diffrn_reflns_av_R_equivalents          ?
_diffrn_reflns_av_unetI/netI             0.1302
_diffrn_reflns_limit_h_min               -13
_diffrn_reflns_limit_h_max               17
_diffrn_reflns_limit_k_min               -10
_diffrn_reflns_limit_k_max               9
_diffrn_reflns_limit_l_min               -39
_diffrn_reflns_limit_l_max               41
_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                  neutron

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

# 8. REFINEMENT DATA

_refine_special_details
;
The variable wavelength nature of the data collection
 procedure means that sensible values of
 _diffrn_reflns_theta_min & _diffrn_reflns_theta_max
 cannot be given instead the following limits are given
 _diffrn_reflns_sin(theta)/lambda_min      0.05
 _diffrn_reflns_sin(theta)/lambda_max      1.31

 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.
;

_reflns_number_total                     4616
_reflns_number_gt                        3724
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0644
_refine_ls_wR_factor_gt                  0.0970
_refine_ls_R_factor_all                  0.0644
_refine_ls_wR_factor_ref                 0.0970
_refine_ls_goodness_of_fit_ref           1.91
_refine_ls_goodness_of_fit_gt            1.91
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 3724
_refine_ls_number_parameters             42
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(I)+0.0004I²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0161
_refine_ls_shift/su_mean                 0.0018
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               8.4(3)
_refine_ls_extinction_expression         ?
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_length_neutron
 _atom_type_scat_source
 Ba    5.070 International_Tables_Vol_C
 Mn   -3.730 International_Tables_Vol_C
 S     2.847 International_Tables_Vol_C

_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
 ? ? ? ? ? ?

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
 Ba1 Ba 0.41841(8) 0.75 0.28627(3) Uani 0.00901(18) 4 1 d . . .
 Ba2 Ba 0.26145(9) 0.75 0.54417(3) Uani 0.01007(19) 4 1 d . . .
 Mn1 Mn 0.12509(12) 0.25 0.36824(4) Uani 0.0104(3) 4 1 d . . .
 S1 S -0.00122(16) 0.75 0.40045(6) Uani 0.0115(3) 4 1 d . . .
 S2 S 0.37296(16) 0.25 0.42757(6) Uani 0.0108(3) 4 1 d . . .
 S3 S 0.18001(15) 0.25 0.22867(6) Uani 0.0104(3) 4 1 d . . .


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. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Ba1 Ba1 . 1_545 4.3363(2) ?
  Ba1 Ba1 . 1_565 4.3363(2) ?
  Ba1 Ba1 . 4_456 4.6170(10) ?
  Ba1 Ba1 . 4_556 4.6170(10) ?
  Ba1 Ba2 . . 4.6553(8) ?
  Ba1 Ba2 . 3_646 4.6180(8) ?
  Ba1 Ba2 . 3_656 4.6180(8) ?
  Ba1 Mn1 . 1_545 3.6732(10) ?
  Ba1 Mn1 . . 3.6732(10) ?
  Ba1 S1 . 4_456 3.2939(12) ?
  Ba1 S2 . 1_545 3.2840(9) ?
  Ba1 S2 . . 3.2840(9) ?
  Ba1 S3 . 1_545 3.1900(11) ?
  Ba1 S3 . . 3.1900(11) ?
  Ba1 S3 . 4_456 3.1898(11) ?
  Ba1 S3 . 4_466 3.1898(11) ?
  Ba2 Ba2 . 1_545 4.3363(2) ?
  Ba2 Ba2 . 1_565 4.3363(2) ?
  Ba2 Mn1 . 3_746 3.7527(13) ?
  Ba2 S1 . 3_746 3.3109(12) ?
  Ba2 S1 . 3_756 3.3109(12) ?
  Ba2 S2 . 1_545 3.1170(9) ?
  Ba2 S2 . . 3.1170(9) ?
  Ba2 S2 . 3_646 3.2861(16) ?
  Ba2 S3 . 2_664 3.2195(12) ?
  Mn1 S1 . . 2.5039(9) ?
  Mn1 S1 . 1_565 2.5039(9) ?
  Mn1 S2 . . 2.4288(17) ?
  Mn1 S3 . . 2.4527(13) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  Ba1 Ba1 Ba1 1_545 . 1_565 180 ?
  Ba1 Ba1 Ba1 1_545 . 4_456 90.000(14) ?
  Ba1 Ba1 Ba1 1_545 . 4_556 90.000(14) ?
  Ba1 Ba1 Ba2 1_545 . . 90.000(11) ?
  Ba1 Ba1 Ba2 1_545 . 3_646 61.998(11) ?
  Ba1 Ba1 Ba2 1_545 . 3_656 118.002(16) ?
  Ba1 Ba1 Mn1 1_545 . 1_545 53.824(14) ?
  Ba1 Ba1 Mn1 1_545 . . 126.18(2) ?
  Ba1 Ba1 S1 1_545 . 4_456 90.000(11) ?
  Ba1 Ba1 S2 1_545 . 1_545 48.684(14) ?
  Ba1 Ba1 S2 1_545 . . 131.32(2) ?
  Ba1 Ba1 S3 1_545 . 1_545 47.183(19) ?
  Ba1 Ba1 S3 1_545 . . 132.82(3) ?
  Ba1 Ba1 S3 1_545 . 4_456 47.179(19) ?
  Ba1 Ba1 S3 1_545 . 4_466 132.82(3) ?
  Ba1 Ba1 Ba1 1_565 . 4_456 90.000(14) ?
  Ba1 Ba1 Ba1 1_565 . 4_556 90.000(14) ?
  Ba1 Ba1 Ba2 1_565 . . 90.000(11) ?
  Ba1 Ba1 Ba2 1_565 . 3_646 118.002(16) ?
  Ba1 Ba1 Ba2 1_565 . 3_656 61.998(11) ?
  Ba1 Ba1 Mn1 1_565 . 1_545 126.18(2) ?
  Ba1 Ba1 Mn1 1_565 . . 53.824(14) ?
  Ba1 Ba1 S1 1_565 . 4_456 90.000(11) ?
  Ba1 Ba1 S2 1_565 . 1_545 131.32(2) ?
  Ba1 Ba1 S2 1_565 . . 48.684(14) ?
  Ba1 Ba1 S3 1_565 . 1_545 132.82(3) ?
  Ba1 Ba1 S3 1_565 . . 47.183(19) ?
  Ba1 Ba1 S3 1_565 . 4_456 132.82(3) ?
  Ba1 Ba1 S3 1_565 . 4_466 47.179(19) ?
  Ba1 Ba1 Ba1 4_456 . 4_556 148.602(17) ?
  Ba1 Ba1 Ba2 4_456 . . 123.139(19) ?
  Ba1 Ba1 Ba2 4_456 . 3_646 65.027(14) ?
  Ba1 Ba1 Ba2 4_456 . 3_656 65.027(14) ?
  Ba1 Ba1 Mn1 4_456 . 1_545 141.940(14) ?
  Ba1 Ba1 Mn1 4_456 . . 141.940(14) ?
  Ba1 Ba1 S1 4_456 . 4_456 61.77(3) ?
  Ba1 Ba1 S2 4_456 . 1_545 108.60(3) ?
  Ba1 Ba1 S2 4_456 . . 108.60(3) ?
  Ba1 Ba1 S3 4_456 . 1_545 123.74(2) ?
  Ba1 Ba1 S3 4_456 . . 123.74(2) ?
  Ba1 Ba1 S3 4_456 . 4_456 43.642(19) ?
  Ba1 Ba1 S3 4_456 . 4_466 43.642(19) ?
  Ba1 Ba1 Ba2 4_556 . . 88.258(17) ?
  Ba1 Ba1 Ba2 4_556 . 3_646 139.850(15) ?
  Ba1 Ba1 Ba2 4_556 . 3_656 139.850(15) ?
  Ba1 Ba1 Mn1 4_556 . 1_545 54.592(17) ?
  Ba1 Ba1 Mn1 4_556 . . 54.592(17) ?
  Ba1 Ba1 S1 4_556 . 4_456 86.83(3) ?
  Ba1 Ba1 S2 4_556 . 1_545 94.71(3) ?
  Ba1 Ba1 S2 4_556 . . 94.71(3) ?
  Ba1 Ba1 S3 4_556 . 1_545 43.639(19) ?
  Ba1 Ba1 S3 4_556 . . 43.639(19) ?
  Ba1 Ba1 S3 4_556 . 4_456 132.85(2) ?
  Ba1 Ba1 S3 4_556 . 4_466 132.85(2) ?
  Ba2 Ba1 Ba2 . . 3_646 65.258(14) ?
  Ba2 Ba1 Ba2 . . 3_656 65.258(14) ?
  Ba2 Ba1 Mn1 . . 1_545 54.592(15) ?
  Ba2 Ba1 Mn1 . . . 54.592(15) ?
  Ba2 Ba1 S1 . . 4_456 175.09(3) ?
  Ba2 Ba1 S2 . . 1_545 41.949(15) ?
  Ba2 Ba1 S2 . . . 41.949(15) ?
  Ba2 Ba1 S3 . . 1_545 95.60(2) ?
  Ba2 Ba1 S3 . . . 95.60(2) ?
  Ba2 Ba1 S3 . . 4_456 107.18(2) ?
  Ba2 Ba1 S3 . . 4_466 107.18(2) ?
  Ba2 Ba1 Ba2 3_646 . 3_656 56.003(10) ?
  Ba2 Ba1 Mn1 3_646 . 1_545 85.258(17) ?
  Ba2 Ba1 Mn1 3_646 . . 118.14(2) ?
  Ba2 Ba1 S1 3_646 . 4_456 118.92(3) ?
  Ba2 Ba1 S2 3_646 . 1_545 45.36(3) ?
  Ba2 Ba1 S2 3_646 . . 85.26(2) ?
  Ba2 Ba1 S3 3_646 . 1_545 106.675(17) ?
  Ba2 Ba1 S3 3_646 . . 157.69(2) ?
  Ba2 Ba1 S3 3_646 . 4_456 44.16(2) ?
  Ba2 Ba1 S3 3_646 . 4_466 85.46(2) ?
  Ba2 Ba1 Mn1 3_656 . 1_545 118.14(2) ?
  Ba2 Ba1 Mn1 3_656 . . 85.258(17) ?
  Ba2 Ba1 S1 3_656 . 4_456 118.92(3) ?
  Ba2 Ba1 S2 3_656 . 1_545 85.26(2) ?
  Ba2 Ba1 S2 3_656 . . 45.36(3) ?
  Ba2 Ba1 S3 3_656 . 1_545 157.69(2) ?
  Ba2 Ba1 S3 3_656 . . 106.675(17) ?
  Ba2 Ba1 S3 3_656 . 4_456 85.46(2) ?
  Ba2 Ba1 S3 3_656 . 4_466 44.16(2) ?
  Mn1 Ba1 Mn1 1_545 . . 72.351(19) ?
  Mn1 Ba1 S1 1_545 . 4_456 121.95(3) ?
  Mn1 Ba1 S2 1_545 . 1_545 40.38(3) ?
  Mn1 Ba1 S2 1_545 . . 91.01(3) ?
  Mn1 Ba1 S3 1_545 . 1_545 41.13(2) ?
  Mn1 Ba1 S3 1_545 . . 92.81(3) ?
  Mn1 Ba1 S3 1_545 . 4_456 98.47(2) ?
  Mn1 Ba1 S3 1_545 . 4_466 161.75(3) ?
  Mn1 Ba1 S1 . . 4_456 121.95(3) ?
  Mn1 Ba1 S2 . . 1_545 91.01(3) ?
  Mn1 Ba1 S2 . . . 40.38(3) ?
  Mn1 Ba1 S3 . . 1_545 92.81(3) ?
  Mn1 Ba1 S3 . . . 41.13(2) ?
  Mn1 Ba1 S3 . . 4_456 161.75(3) ?
  Mn1 Ba1 S3 . . 4_466 98.47(2) ?
  S1 Ba1 S2 4_456 . 1_545 138.588(14) ?
  S1 Ba1 S2 4_456 . . 138.588(14) ?
  S1 Ba1 S3 4_456 . 1_545 80.82(3) ?
  S1 Ba1 S3 4_456 . . 80.82(3) ?
  S1 Ba1 S3 4_456 . 4_456 76.30(3) ?
  S1 Ba1 S3 4_456 . 4_466 76.30(3) ?
  S2 Ba1 S2 1_545 . . 82.63(2) ?
  S2 Ba1 S3 1_545 . 1_545 72.54(3) ?
  S2 Ba1 S3 1_545 . . 126.68(4) ?
  S2 Ba1 S3 1_545 . 4_456 72.58(3) ?
  S2 Ba1 S3 1_545 . 4_466 126.74(4) ?
  S2 Ba1 S3 . . 1_545 126.68(4) ?
  S2 Ba1 S3 . . . 72.54(3) ?
  S2 Ba1 S3 . . 4_456 126.74(4) ?
  S2 Ba1 S3 . . 4_466 72.58(3) ?
  S3 Ba1 S3 1_545 . . 85.63(3) ?
  S3 Ba1 S3 1_545 . 4_456 89.84(3) ?
  S3 Ba1 S3 1_545 . 4_466 157.11(3) ?
  S3 Ba1 S3 . . 4_456 157.11(3) ?
  S3 Ba1 S3 . . 4_466 89.84(3) ?
  S3 Ba1 S3 4_456 . 4_466 85.64(3) ?
  Ba1 Ba2 Ba1 . . 3_646 114.742(18) ?
  Ba1 Ba2 Ba1 . . 3_656 114.742(18) ?
  Ba1 Ba2 Ba2 . . 1_545 90.000(11) ?
  Ba1 Ba2 Ba2 . . 1_565 90.000(11) ?
  Ba1 Ba2 Mn1 . . 3_746 131.14(2) ?
  Ba1 Ba2 S1 . . 3_746 118.96(2) ?
  Ba1 Ba2 S1 . . 3_756 118.96(2) ?
  Ba1 Ba2 S2 . . 1_545 44.772(15) ?
  Ba1 Ba2 S2 . . . 44.772(15) ?
  Ba1 Ba2 S2 . . 3_646 81.08(2) ?
  Ba1 Ba2 S3 . . 2_664 153.26(3) ?
  Ba1 Ba2 Ba1 3_646 . 3_656 56.003(10) ?
  Ba1 Ba2 Ba2 3_646 . 1_545 61.998(11) ?
  Ba1 Ba2 Ba2 3_646 . 1_565 118.002(16) ?
  Ba1 Ba2 Mn1 3_646 . 3_746 108.068(18) ?
  Ba1 Ba2 S1 3_646 . 3_746 86.62(2) ?
  Ba1 Ba2 S1 3_646 . 3_756 123.77(2) ?
  Ba1 Ba2 S2 3_646 . 1_545 83.38(2) ?
  Ba1 Ba2 S2 3_646 . . 122.54(3) ?
  Ba1 Ba2 S2 3_646 . 3_646 45.323(17) ?
  Ba1 Ba2 S3 3_646 . 2_664 43.65(2) ?
  Ba1 Ba2 Ba2 3_656 . 1_545 118.002(16) ?
  Ba1 Ba2 Ba2 3_656 . 1_565 61.998(11) ?
  Ba1 Ba2 Mn1 3_656 . 3_746 108.068(18) ?
  Ba1 Ba2 S1 3_656 . 3_746 123.77(2) ?
  Ba1 Ba2 S1 3_656 . 3_756 86.62(2) ?
  Ba1 Ba2 S2 3_656 . 1_545 122.54(3) ?
  Ba1 Ba2 S2 3_656 . . 83.38(2) ?
  Ba1 Ba2 S2 3_656 . 3_646 45.323(17) ?
  Ba1 Ba2 S3 3_656 . 2_664 43.65(2) ?
  Ba2 Ba2 Ba2 1_545 . 1_565 180 ?
  Ba2 Ba2 Mn1 1_545 . 3_746 90.000(14) ?
  Ba2 Ba2 S1 1_545 . 3_746 49.092(18) ?
  Ba2 Ba2 S1 1_545 . 3_756 130.91(3) ?
  Ba2 Ba2 S2 1_545 . 1_545 45.926(16) ?
  Ba2 Ba2 S2 1_545 . . 134.07(2) ?
  Ba2 Ba2 S2 1_545 . 3_646 90.000(14) ?
  Ba2 Ba2 S3 1_545 . 2_664 90.000(11) ?
  Ba2 Ba2 Mn1 1_565 . 3_746 90.000(14) ?
  Ba2 Ba2 S1 1_565 . 3_746 130.91(3) ?
  Ba2 Ba2 S1 1_565 . 3_756 49.092(18) ?
  Ba2 Ba2 S2 1_565 . 1_545 134.07(2) ?
  Ba2 Ba2 S2 1_565 . . 45.926(16) ?
  Ba2 Ba2 S2 1_565 . 3_646 90.000(14) ?
  Ba2 Ba2 S3 1_565 . 2_664 90.000(11) ?
  Mn1 Ba2 S1 3_746 . 3_746 40.925(18) ?
  Mn1 Ba2 S1 3_746 . 3_756 40.925(18) ?
  Mn1 Ba2 S2 3_746 . 1_545 123.38(3) ?
  Mn1 Ba2 S2 3_746 . . 123.38(3) ?
  Mn1 Ba2 S2 3_746 . 3_646 147.78(3) ?
  Mn1 Ba2 S3 3_746 . 2_664 75.60(3) ?
  S1 Ba2 S1 3_746 . 3_756 81.82(3) ?
  S1 Ba2 S2 3_746 . 1_545 87.26(2) ?
  S1 Ba2 S2 3_746 . . 149.69(4) ?
  S1 Ba2 S2 3_746 . 3_646 130.42(2) ?
  S1 Ba2 S3 3_746 . 2_664 80.13(3) ?
  S1 Ba2 S2 3_756 . 1_545 149.69(4) ?
  S1 Ba2 S2 3_756 . . 87.26(2) ?
  S1 Ba2 S2 3_756 . 3_646 130.42(2) ?
  S1 Ba2 S3 3_756 . 2_664 80.13(3) ?
  S2 Ba2 S2 1_545 . . 88.15(2) ?
  S2 Ba2 S2 1_545 . 3_646 77.34(3) ?
  S2 Ba2 S3 1_545 . 2_664 125.76(3) ?
  S2 Ba2 S2 . . 3_646 77.34(3) ?
  S2 Ba2 S3 . . 2_664 125.76(3) ?
  S2 Ba2 S3 3_646 . 2_664 72.18(3) ?
  Ba1 Mn1 Ba1 . . 1_565 72.35(2) ?
  Ba1 Mn1 Ba2 . . 3_756 143.558(13) ?
  Ba1 Mn1 S1 . . . 83.82(3) ?
  Ba1 Mn1 S1 . . 1_565 156.15(4) ?
  Ba1 Mn1 S2 . . . 61.16(3) ?
  Ba1 Mn1 S3 . . . 58.81(3) ?
  Ba1 Mn1 Ba2 1_565 . 3_756 143.558(13) ?
  Ba1 Mn1 S1 1_565 . . 156.15(4) ?
  Ba1 Mn1 S1 1_565 . 1_565 83.82(3) ?
  Ba1 Mn1 S2 1_565 . . 61.16(3) ?
  Ba1 Mn1 S3 1_565 . . 58.81(3) ?
  Ba2 Mn1 S1 3_756 . . 60.02(3) ?
  Ba2 Mn1 S1 3_756 . 1_565 60.02(3) ?
  Ba2 Mn1 S2 3_756 . . 131.43(4) ?
  Ba2 Mn1 S3 3_756 . . 125.18(5) ?
  S1 Mn1 S1 . . 1_565 119.98(6) ?
  S1 Mn1 S2 . . . 108.28(4) ?
  S1 Mn1 S3 . . . 107.84(3) ?
  S1 Mn1 S2 1_565 . . 108.28(4) ?
  S1 Mn1 S3 1_565 . . 107.84(3) ?
  S2 Mn1 S3 . . . 103.39(6) ?
  Ba1 S1 Ba2 4_556 . 3_746 97.45(3) ?
  Ba1 S1 Ba2 4_556 . 3_756 97.45(3) ?
  Ba1 S1 Mn1 4_556 . 1_545 83.17(3) ?
  Ba1 S1 Mn1 4_556 . . 83.17(3) ?
  Ba2 S1 Ba2 3_746 . 3_756 81.82(3) ?
  Ba2 S1 Mn1 3_746 . 1_545 79.05(3) ?
  Ba2 S1 Mn1 3_746 . . 160.77(5) ?
  Ba2 S1 Mn1 3_756 . 1_545 160.77(5) ?
  Ba2 S1 Mn1 3_756 . . 79.05(3) ?
  Mn1 S1 Mn1 1_545 . . 119.98(6) ?
  Ba1 S2 Ba1 . . 1_565 82.63(2) ?
  Ba1 S2 Ba2 . . . 93.279(12) ?
  Ba1 S2 Ba2 . . 1_565 167.34(5) ?
  Ba1 S2 Ba2 . . 3_656 89.32(3) ?
  Ba1 S2 Mn1 . . . 78.46(3) ?
  Ba1 S2 Ba2 1_565 . . 167.34(5) ?
  Ba1 S2 Ba2 1_565 . 1_565 93.279(12) ?
  Ba1 S2 Ba2 1_565 . 3_656 89.32(3) ?
  Ba1 S2 Mn1 1_565 . . 78.46(3) ?
  Ba2 S2 Ba2 . . 1_565 88.15(3) ?
  Ba2 S2 Ba2 . . 3_656 102.66(3) ?
  Ba2 S2 Mn1 . . . 88.99(4) ?
  Ba2 S2 Ba2 1_565 . 3_656 102.66(3) ?
  Ba2 S2 Mn1 1_565 . . 88.99(4) ?
  Ba2 S2 Mn1 3_656 . . 163.64(5) ?
  Ba1 S3 Ba1 . . 1_565 85.63(3) ?
  Ba1 S3 Ba1 . . 4_556 92.719(14) ?
  Ba1 S3 Ba1 . . 4_566 166.26(4) ?
  Ba1 S3 Ba2 . . 2_665 101.51(3) ?
  Ba1 S3 Mn1 . . . 80.06(3) ?
  Ba1 S3 Ba1 1_565 . 4_556 166.26(4) ?
  Ba1 S3 Ba1 1_565 . 4_566 92.719(14) ?
  Ba1 S3 Ba2 1_565 . 2_665 101.51(3) ?
  Ba1 S3 Mn1 1_565 . . 80.06(3) ?
  Ba1 S3 Ba1 4_556 . 4_566 85.64(4) ?
  Ba1 S3 Ba2 4_556 . 2_665 92.19(3) ?
  Ba1 S3 Mn1 4_556 . . 86.21(4) ?
  Ba1 S3 Ba2 4_566 . 2_665 92.19(3) ?
  Ba1 S3 Mn1 4_566 . . 86.21(4) ?
  Ba2 S3 Mn1 2_665 . . 177.82(6) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


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

# 11. STRUCTURE-FACTOR LIST

