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

# start Validation Reply Form


_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                           8.82400(10)
_cell_length_b                           4.34150(10)
_cell_length_c                           17.1357(2)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             656.458(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            25
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            4.3282
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     59.166

_exptl_absorpt_coefficient_mu            0
_exptl_crystal_description               '25 K neutron single 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              25
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   neutron
_diffrn_radiation_source                 'ISIS spallation source'
_diffrn_radiation_wavelength             0.43-7.33
_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                    4405
_diffrn_reflns_theta_min                 2.14
_diffrn_reflns_theta_max                 59.76
_diffrn_reflns_theta_full                9.63
_diffrn_measured_fraction_theta_max      0.09
_diffrn_measured_fraction_theta_full     0.9
_diffrn_reflns_av_R_equivalents          ?
_diffrn_reflns_av_unetI/netI             0.2898
_diffrn_reflns_limit_h_min               -25
_diffrn_reflns_limit_h_max               22
_diffrn_reflns_limit_k_min               -11
_diffrn_reflns_limit_k_max               9
_diffrn_reflns_limit_l_min               -39
_diffrn_reflns_limit_l_max               56
_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                     4405
_reflns_number_gt                        2567
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         Fsqd
_refine_ls_R_factor_gt                   0.0699
_refine_ls_wR_factor_gt                  0.1067
_refine_ls_R_factor_all                  0.0699
_refine_ls_wR_factor_ref                 0.1067
_refine_ls_goodness_of_fit_ref           1.40
_refine_ls_goodness_of_fit_gt            1.40
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 2567
_refine_ls_number_parameters             39
_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                  0.0093
_refine_ls_shift/su_mean                 0.0015
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method
 'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               7.1(4)
_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 0.41874(5) 0.75 0.28632(2) Uani 0.00139(8) 4 1 d . . .
  Ba2 Ba 0.26131(5) 0.75 0.54400(2) Uani 0.00146(8) 4 1 d . . .
  Mn1 Mn 0.12506(8) 0.25 0.36809(3) Uani 0.00258(12) 4 1 d . . .
  S1 S -0.00063(10) 0.75 0.40045(4) Uani 0.00356(16) 4 1 d . . .
  S2 S 0.37349(10) 0.25 0.42751(4) Uani 0.00350(16) 4 1 d . . .
  S3 S 0.18050(10) 0.25 0.22847(4) Uani 0.00324(16) 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 4.3415(2) ?
  Ba1 Ba1 . 1_565 4.3415(2) ?
  Ba1 Ba1 . 4_456 4.5847(13) ?
  Ba1 Ba1 . 4_556 4.5847(13) ?
  Ba1 Ba2 . . 4.6273(14) ?
  Ba1 Ba2 . 3_646 4.5976(12) ?
  Ba1 Ba2 . 3_656 4.5976(12) ?
  Ba1 Mn1 . 1_545 3.6600(13) ?
  Ba1 Mn1 . . 3.6600(13) ?
  Ba1 S1 . 4_456 3.276(2) ?
  Ba1 S2 . 1_545 3.2748(16) ?
  Ba1 S2 . . 3.2748(16) ?
  Ba1 S3 . 1_545 3.1807(15) ?
  Ba1 S3 . . 3.1807(15) ?
  Ba1 S3 . 4_456 3.1800(14) ?
  Ba1 S3 . 4_466 3.1800(14) ?
  Ba2 Ba2 . 1_545 4.3415(2) ?
  Ba2 Ba2 . 1_565 4.3415(2) ?
  Ba2 Mn1 . 3_746 3.7261(16) ?
  Ba2 S1 . 3_746 3.3053(16) ?
  Ba2 S1 . 3_756 3.3053(16) ?
  Ba2 S2 . 1_545 3.1090(15) ?
  Ba2 S2 . . 3.1090(15) ?
  Ba2 S2 . 3_646 3.263(2) ?
  Ba2 S3 . 2_664 3.202(2) ?
  Mn1 S1 . . 2.4977(11) ?
  Mn1 S1 . 1_565 2.4977(11) ?
  Mn1 S2 . . 2.414(2) ?
  Mn1 S3 . . 2.444(2) ?

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(17) ?
  Ba1 Ba1 Ba1 1_545 . 4_556 90.000(17) ?
  Ba1 Ba1 Ba2 1_545 . . 90.000(18) ?
  Ba1 Ba1 Ba2 1_545 . 3_646 61.826(15) ?
  Ba1 Ba1 Ba2 1_545 . 3_656 118.17(2) ?
  Ba1 Ba1 Mn1 1_545 . 1_545 53.623(18) ?
  Ba1 Ba1 Mn1 1_545 . . 126.38(3) ?
  Ba1 Ba1 S1 1_545 . 4_456 90.000(18) ?
  Ba1 Ba1 S2 1_545 . 1_545 48.48(3) ?
  Ba1 Ba1 S2 1_545 . . 131.52(4) ?
  Ba1 Ba1 S3 1_545 . 1_545 46.96(3) ?
  Ba1 Ba1 S3 1_545 . . 133.04(3) ?
  Ba1 Ba1 S3 1_545 . 4_456 46.95(2) ?
  Ba1 Ba1 S3 1_545 . 4_466 133.05(3) ?
  Ba1 Ba1 Ba1 1_565 . 4_456 90.000(17) ?
  Ba1 Ba1 Ba1 1_565 . 4_556 90.000(17) ?
  Ba1 Ba1 Ba2 1_565 . . 90.000(18) ?
  Ba1 Ba1 Ba2 1_565 . 3_646 118.17(2) ?
  Ba1 Ba1 Ba2 1_565 . 3_656 61.826(15) ?
  Ba1 Ba1 Mn1 1_565 . 1_545 126.38(3) ?
  Ba1 Ba1 Mn1 1_565 . . 53.623(18) ?
  Ba1 Ba1 S1 1_565 . 4_456 90.000(18) ?
  Ba1 Ba1 S2 1_565 . 1_545 131.52(4) ?
  Ba1 Ba1 S2 1_565 . . 48.48(3) ?
  Ba1 Ba1 S3 1_565 . 1_545 133.04(3) ?
  Ba1 Ba1 S3 1_565 . . 46.96(3) ?
  Ba1 Ba1 S3 1_565 . 4_456 133.05(3) ?
  Ba1 Ba1 S3 1_565 . 4_466 46.95(2) ?
  Ba1 Ba1 Ba1 4_456 . 4_556 148.45(3) ?
  Ba1 Ba1 Ba2 4_456 . . 123.25(3) ?
  Ba1 Ba1 Ba2 4_456 . 3_646 65.22(2) ?
  Ba1 Ba1 Ba2 4_456 . 3_656 65.22(2) ?
  Ba1 Ba1 Mn1 4_456 . 1_545 141.784(18) ?
  Ba1 Ba1 Mn1 4_456 . . 141.784(18) ?
  Ba1 Ba1 S1 4_456 . 4_456 61.65(4) ?
  Ba1 Ba1 S2 4_456 . 1_545 108.61(4) ?
  Ba1 Ba1 S2 4_456 . . 108.61(4) ?
  Ba1 Ba1 S3 4_456 . 1_545 123.44(4) ?
  Ba1 Ba1 S3 4_456 . . 123.44(4) ?
  Ba1 Ba1 S3 4_456 . 4_456 43.89(3) ?
  Ba1 Ba1 S3 4_456 . 4_466 43.89(3) ?
  Ba1 Ba1 Ba2 4_556 . . 88.31(2) ?
  Ba1 Ba1 Ba2 4_556 . 3_646 139.72(2) ?
  Ba1 Ba1 Ba2 4_556 . 3_656 139.72(2) ?
  Ba1 Ba1 Mn1 4_556 . 1_545 54.73(2) ?
  Ba1 Ba1 Mn1 4_556 . . 54.73(2) ?
  Ba1 Ba1 S1 4_556 . 4_456 86.80(4) ?
  Ba1 Ba1 S2 4_556 . 1_545 94.73(4) ?
  Ba1 Ba1 S2 4_556 . . 94.73(4) ?
  Ba1 Ba1 S3 4_556 . 1_545 43.87(3) ?
  Ba1 Ba1 S3 4_556 . . 43.87(3) ?
  Ba1 Ba1 S3 4_556 . 4_456 132.64(3) ?
  Ba1 Ba1 S3 4_556 . 4_466 132.64(3) ?
  Ba2 Ba1 Ba2 . . 3_646 65.24(2) ?
  Ba2 Ba1 Ba2 . . 3_656 65.24(2) ?
  Ba2 Ba1 Mn1 . . 1_545 54.70(2) ?
  Ba2 Ba1 Mn1 . . . 54.70(2) ?
  Ba2 Ba1 S1 . . 4_456 175.11(4) ?
  Ba2 Ba1 S2 . . 1_545 42.15(2) ?
  Ba2 Ba1 S2 . . . 42.15(2) ?
  Ba2 Ba1 S3 . . 1_545 95.70(4) ?
  Ba2 Ba1 S3 . . . 95.70(4) ?
  Ba2 Ba1 S3 . . 4_456 107.10(4) ?
  Ba2 Ba1 S3 . . 4_466 107.10(4) ?
  Ba2 Ba1 Ba2 3_646 . 3_656 56.347(14) ?
  Ba2 Ba1 Mn1 3_646 . 1_545 85.00(3) ?
  Ba2 Ba1 Mn1 3_646 . . 118.22(3) ?
  Ba2 Ba1 S1 3_646 . 4_456 118.91(4) ?
  Ba2 Ba1 S2 3_646 . 1_545 45.21(3) ?
  Ba2 Ba1 S2 3_646 . . 85.50(3) ?
  Ba2 Ba1 S3 3_646 . 1_545 106.32(3) ?
  Ba2 Ba1 S3 3_646 . . 157.75(4) ?
  Ba2 Ba1 S3 3_646 . 4_456 44.11(4) ?
  Ba2 Ba1 S3 3_646 . 4_466 85.79(4) ?
  Ba2 Ba1 Mn1 3_656 . 1_545 118.22(3) ?
  Ba2 Ba1 Mn1 3_656 . . 85.00(3) ?
  Ba2 Ba1 S1 3_656 . 4_456 118.91(4) ?
  Ba2 Ba1 S2 3_656 . 1_545 85.50(3) ?
  Ba2 Ba1 S2 3_656 . . 45.21(3) ?
  Ba2 Ba1 S3 3_656 . 1_545 157.75(4) ?
  Ba2 Ba1 S3 3_656 . . 106.32(3) ?
  Ba2 Ba1 S3 3_656 . 4_456 85.79(4) ?
  Ba2 Ba1 S3 3_656 . 4_466 44.11(4) ?
  Mn1 Ba1 Mn1 1_545 . . 72.75(2) ?
  Mn1 Ba1 S1 1_545 . 4_456 121.86(4) ?
  Mn1 Ba1 S2 1_545 . 1_545 40.27(4) ?
  Mn1 Ba1 S2 1_545 . . 91.33(4) ?
  Mn1 Ba1 S3 1_545 . 1_545 41.12(4) ?
  Mn1 Ba1 S3 1_545 . . 93.22(4) ?
  Mn1 Ba1 S3 1_545 . 4_456 98.06(3) ?
  Mn1 Ba1 S3 1_545 . 4_466 161.78(5) ?
  Mn1 Ba1 S1 . . 4_456 121.86(4) ?
  Mn1 Ba1 S2 . . 1_545 91.33(4) ?
  Mn1 Ba1 S2 . . . 40.27(4) ?
  Mn1 Ba1 S3 . . 1_545 93.22(4) ?
  Mn1 Ba1 S3 . . . 41.12(4) ?
  Mn1 Ba1 S3 . . 4_456 161.78(5) ?
  Mn1 Ba1 S3 . . 4_466 98.06(3) ?
  S1 Ba1 S2 4_456 . 1_545 138.39(2) ?
  S1 Ba1 S2 4_456 . . 138.39(2) ?
  S1 Ba1 S3 4_456 . 1_545 80.75(5) ?
  S1 Ba1 S3 4_456 . . 80.75(5) ?
  S1 Ba1 S3 4_456 . 4_456 76.35(4) ?
  S1 Ba1 S3 4_456 . 4_466 76.35(4) ?
  S2 Ba1 S2 1_545 . . 83.04(4) ?
  S2 Ba1 S3 1_545 . 1_545 72.36(4) ?
  S2 Ba1 S3 1_545 . . 126.99(5) ?
  S2 Ba1 S3 1_545 . 4_456 72.29(4) ?
  S2 Ba1 S3 1_545 . 4_466 126.92(5) ?
  S2 Ba1 S3 . . 1_545 126.99(5) ?
  S2 Ba1 S3 . . . 72.36(4) ?
  S2 Ba1 S3 . . 4_456 126.92(5) ?
  S2 Ba1 S3 . . 4_466 72.29(4) ?
  S3 Ba1 S3 1_545 . . 86.08(4) ?
  S3 Ba1 S3 1_545 . 4_456 89.39(3) ?
  S3 Ba1 S3 1_545 . 4_466 157.08(6) ?
  S3 Ba1 S3 . . 4_456 157.08(6) ?
  S3 Ba1 S3 . . 4_466 89.39(3) ?
  S3 Ba1 S3 4_456 . 4_466 86.10(4) ?
  Ba1 Ba2 Ba1 . . 3_646 114.76(2) ?
  Ba1 Ba2 Ba1 . . 3_656 114.76(2) ?
  Ba1 Ba2 Ba2 . . 1_545 90.000(19) ?
  Ba1 Ba2 Ba2 . . 1_565 90.000(19) ?
  Ba1 Ba2 Mn1 . . 3_746 131.31(3) ?
  Ba1 Ba2 S1 . . 3_746 119.02(4) ?
  Ba1 Ba2 S1 . . 3_756 119.02(4) ?
  Ba1 Ba2 S2 . . 1_545 44.98(3) ?
  Ba1 Ba2 S2 . . . 44.98(3) ?
  Ba1 Ba2 S2 . . 3_646 81.15(4) ?
  Ba1 Ba2 S3 . . 2_664 153.30(4) ?
  Ba1 Ba2 Ba1 3_646 . 3_656 56.347(14) ?
  Ba1 Ba2 Ba2 3_646 . 1_545 61.826(16) ?
  Ba1 Ba2 Ba2 3_646 . 1_565 118.17(2) ?
  Ba1 Ba2 Mn1 3_646 . 3_746 107.82(3) ?
  Ba1 Ba2 S1 3_646 . 3_746 86.25(3) ?
  Ba1 Ba2 S1 3_646 . 3_756 123.70(4) ?
  Ba1 Ba2 S2 3_646 . 1_545 83.19(3) ?
  Ba1 Ba2 S2 3_646 . . 122.73(4) ?
  Ba1 Ba2 S2 3_646 . 3_646 45.42(3) ?
  Ba1 Ba2 S3 3_646 . 2_664 43.72(3) ?
  Ba1 Ba2 Ba2 3_656 . 1_545 118.17(2) ?
  Ba1 Ba2 Ba2 3_656 . 1_565 61.826(16) ?
  Ba1 Ba2 Mn1 3_656 . 3_746 107.82(3) ?
  Ba1 Ba2 S1 3_656 . 3_746 123.70(4) ?
  Ba1 Ba2 S1 3_656 . 3_756 86.25(3) ?
  Ba1 Ba2 S2 3_656 . 1_545 122.73(4) ?
  Ba1 Ba2 S2 3_656 . . 83.19(3) ?
  Ba1 Ba2 S2 3_656 . 3_646 45.42(3) ?
  Ba1 Ba2 S3 3_656 . 2_664 43.72(3) ?
  Ba2 Ba2 Ba2 1_545 . 1_565 180 ?
  Ba2 Ba2 Mn1 1_545 . 3_746 90.000(17) ?
  Ba2 Ba2 S1 1_545 . 3_746 48.95(2) ?
  Ba2 Ba2 S1 1_545 . 3_756 131.05(3) ?
  Ba2 Ba2 S2 1_545 . 1_545 45.72(3) ?
  Ba2 Ba2 S2 1_545 . . 134.28(4) ?
  Ba2 Ba2 S2 1_545 . 3_646 90.000(17) ?
  Ba2 Ba2 S3 1_545 . 2_664 90.000(19) ?
  Ba2 Ba2 Mn1 1_565 . 3_746 90.000(17) ?
  Ba2 Ba2 S1 1_565 . 3_746 131.05(3) ?
  Ba2 Ba2 S1 1_565 . 3_756 48.95(2) ?
  Ba2 Ba2 S2 1_565 . 1_545 134.28(4) ?
  Ba2 Ba2 S2 1_565 . . 45.72(3) ?
  Ba2 Ba2 S2 1_565 . 3_646 90.000(17) ?
  Ba2 Ba2 S3 1_565 . 2_664 90.000(19) ?
  Mn1 Ba2 S1 3_746 . 3_746 41.07(2) ?
  Mn1 Ba2 S1 3_746 . 3_756 41.07(2) ?
  Mn1 Ba2 S2 3_746 . 1_545 123.34(4) ?
  Mn1 Ba2 S2 3_746 . . 123.34(4) ?
  Mn1 Ba2 S2 3_746 . 3_646 147.54(5) ?
  Mn1 Ba2 S3 3_746 . 2_664 75.39(4) ?
  S1 Ba2 S1 3_746 . 3_756 82.11(4) ?
  S1 Ba2 S2 3_746 . 1_545 87.02(4) ?
  S1 Ba2 S2 3_746 . . 149.90(6) ?
  S1 Ba2 S2 3_746 . 3_646 130.18(4) ?
  S1 Ba2 S3 3_746 . 2_664 79.99(4) ?
  S1 Ba2 S2 3_756 . 1_545 149.90(6) ?
  S1 Ba2 S2 3_756 . . 87.02(4) ?
  S1 Ba2 S2 3_756 . 3_646 130.18(4) ?
  S1 Ba2 S3 3_756 . 2_664 79.99(4) ?
  S2 Ba2 S2 1_545 . . 88.57(4) ?
  S2 Ba2 S2 1_545 . 3_646 77.44(4) ?
  S2 Ba2 S3 1_545 . 2_664 125.63(4) ?
  S2 Ba2 S2 . . 3_646 77.44(4) ?
  S2 Ba2 S3 . . 2_664 125.63(4) ?
  S2 Ba2 S3 3_646 . 2_664 72.16(5) ?
  Ba1 Mn1 Ba1 . . 1_565 72.75(3) ?
  Ba1 Mn1 Ba2 . . 3_756 143.378(16) ?
  Ba1 Mn1 S1 . . . 83.26(4) ?
  Ba1 Mn1 S1 . . 1_565 155.99(5) ?
  Ba1 Mn1 S2 . . . 61.25(4) ?
  Ba1 Mn1 S3 . . . 58.86(4) ?
  Ba1 Mn1 Ba2 1_565 . 3_756 143.378(16) ?
  Ba1 Mn1 S1 1_565 . . 155.99(5) ?
  Ba1 Mn1 S1 1_565 . 1_565 83.26(4) ?
  Ba1 Mn1 S2 1_565 . . 61.25(4) ?
  Ba1 Mn1 S3 1_565 . . 58.86(4) ?
  Ba2 Mn1 S1 3_756 . . 60.39(5) ?
  Ba2 Mn1 S1 3_756 . 1_565 60.39(5) ?
  Ba2 Mn1 S2 3_756 . . 131.24(7) ?
  Ba2 Mn1 S3 3_756 . . 125.41(6) ?
  S1 Mn1 S1 . . 1_565 120.71(7) ?
  S1 Mn1 S2 . . . 108.00(6) ?
  S1 Mn1 S3 . . . 107.73(6) ?
  S1 Mn1 S2 1_565 . . 108.00(6) ?
  S1 Mn1 S3 1_565 . . 107.73(6) ?
  S2 Mn1 S3 . . . 103.35(8) ?
  Ba1 S1 Ba2 4_556 . 3_746 97.51(5) ?
  Ba1 S1 Ba2 4_556 . 3_756 97.51(5) ?
  Ba1 S1 Mn1 4_556 . 1_545 83.20(5) ?
  Ba1 S1 Mn1 4_556 . . 83.20(5) ?
  Ba2 S1 Ba2 3_746 . 3_756 82.11(4) ?
  Ba2 S1 Mn1 3_746 . 1_545 78.54(3) ?
  Ba2 S1 Mn1 3_746 . . 160.55(6) ?
  Ba2 S1 Mn1 3_756 . 1_545 160.55(6) ?
  Ba2 S1 Mn1 3_756 . . 78.54(3) ?
  Mn1 S1 Mn1 1_545 . . 120.71(8) ?
  Ba1 S2 Ba1 . . 1_565 83.04(5) ?
  Ba1 S2 Ba2 . . . 92.877(19) ?
  Ba1 S2 Ba2 . . 1_565 167.38(7) ?
  Ba1 S2 Ba2 . . 3_656 89.37(4) ?
  Ba1 S2 Mn1 . . . 78.48(5) ?
  Ba1 S2 Ba2 1_565 . . 167.38(7) ?
  Ba1 S2 Ba2 1_565 . 1_565 92.877(19) ?
  Ba1 S2 Ba2 1_565 . 3_656 89.37(4) ?
  Ba1 S2 Mn1 1_565 . . 78.48(5) ?
  Ba2 S2 Ba2 . . 1_565 88.57(5) ?
  Ba2 S2 Ba2 . . 3_656 102.56(5) ?
  Ba2 S2 Mn1 . . . 89.01(5) ?
  Ba2 S2 Ba2 1_565 . 3_656 102.56(5) ?
  Ba2 S2 Mn1 1_565 . . 89.01(5) ?
  Ba2 S2 Mn1 3_656 . . 163.69(8) ?
  Ba1 S3 Ba1 . . 1_565 86.08(5) ?
  Ba1 S3 Ba1 . . 4_556 92.239(19) ?
  Ba1 S3 Ba1 . . 4_566 166.13(7) ?
  Ba1 S3 Ba2 . . 2_665 101.66(5) ?
  Ba1 S3 Mn1 . . . 80.02(5) ?
  Ba1 S3 Ba1 1_565 . 4_556 166.13(7) ?
  Ba1 S3 Ba1 1_565 . 4_566 92.239(19) ?
  Ba1 S3 Ba2 1_565 . 2_665 101.66(5) ?
  Ba1 S3 Mn1 1_565 . . 80.02(5) ?
  Ba1 S3 Ba1 4_556 . 4_566 86.10(5) ?
  Ba1 S3 Ba2 4_556 . 2_665 92.17(5) ?
  Ba1 S3 Mn1 4_556 . . 86.12(5) ?
  Ba1 S3 Ba2 4_566 . 2_665 92.17(5) ?
  Ba1 S3 Mn1 4_566 . . 86.12(5) ?
  Ba2 S3 Mn1 2_665 . . 177.66(8) ?

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





# For import please use the tool:
#"Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file
;
    6    0    0    1    0
 0.555287 0.499092 0.427304 0.448460 0.516727 0.000000      111110
 0.000000 0.000000 0.000000                                 000
 0.000704 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Ba1       1  2     0.500000 0.581301 0.250000 0.713621
 0.001760 0.000627 0.002330 0.000000 0.000000 0.000000      0101111000
Ba2       1  2     0.500000 0.738670 0.250000 0.456046
 0.001756 0.001908 0.002405 0.000000 0.000000 0.000000      0101111000
Mn1       2  2     0.500000 0.875068 0.750000 0.631846
 0.002147 0.003583 0.003149 0.000000 0.000000 0.000000      0101111000
S1        3  2     0.488648 1.000426 0.250000 0.599744
 0.003273 0.001843 0.003473 0.000000 0.000000 0.000000      1101111000
S2        3  2     0.481881 0.626949 0.750000 0.572501
 0.003425 0.002640 0.002585 0.000000 0.000000 0.000000      1101111000
S3        3  2     0.500065 0.819467 0.750000 0.771563
 0.004311 0.003080 0.004356 0.000000 0.000000 0.000000      1101111000
----------------------------   s.u. block   ----------------------------
 0.001767 0.001632 0.001587 0.001648 0.001638 0.000000
 0.000000 0.000000 0.000000
 0.000037 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Ba1                0.000000 0.000104 0.000000 0.000058
 0.000446 0.000495 0.000424 0.000000 0.000000 0.000000
Ba2                0.000000 0.000105 0.000000 0.000060
 0.000460 0.000511 0.000412 0.000000 0.000000 0.000000
Mn1                0.000000 0.000150 0.000000 0.000080
 0.000648 0.000707 0.000574 0.000000 0.000000 0.000000
S1                 0.003948 0.000210 0.000000 0.000109
 0.000811 0.000966 0.000839 0.000000 0.000000 0.000000
S2                 0.004041 0.000200 0.000000 0.000108
 0.000800 0.000981 0.000789 0.000000 0.000000 0.000000
S3                 0.004201 0.000198 0.000000 0.000111
 0.000880 0.000984 0.000914 0.000000 0.000000 0.000000
--------------------------   Saved points   ----------------------------
    0
------------------------------------------------------------------------
;


_Jana_m50_file
;
Version Jana2020
title
cell 8.824 4.3415 17.1357 90 90 90
esdcell 0.0001 0.0001 0.0002 0 0 0
spgroup Pnma 62 3
lattice P
symmetry x y z
symmetry -x+1/2 -y z+1/2
symmetry -x y+1/2 -z
symmetry x+1/2 -y+1/2 -z+1/2
symmetry -x -y -z
symmetry x+1/2 y -z+1/2
symmetry x -y+1/2 z
symmetry -x+1/2 y+1/2 z+1/2
unitsnumb 4
atlist Ba Mn S
atom Ba atradius 2.24 color 30239044
atom Mn atradius 1.37 color 168008158
atom S atradius 1.04 color 255250000
roundmethod 1
end
*******************************************************************************
contour
end contour
dist
  angles 1
end dist
fourier
end fourier
refine
 wilsonmod 0
  fsquare 1 autkeys 0 skipbad 1 useunobs 0 refexcl 10
  iext 1 itypex 2 idistr 1 radius 0.01
end refine
;




