##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section B. It has been peer reviewed under the auspices  #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary may be obtained from        #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#           Copyright International Union of Crystallography                 #
#                                                                            #
##############################################################################

data_I
_journal_date_recd_electronic     2007-03-30
_journal_date_accepted     2007-06-15
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2007
_journal_volume     63
_journal_issue      4
_journal_page_first     589
_journal_page_last     596
_journal_paper_category     FA
_journal_coeditor_code     BP5003
_chemical_name_systematic
; ?
;
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'Ba7 Br1 Co6 O17'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     ?
_chemical_formula_weight     1666.9
_chemical_melting_point     ?
_symmetry_cell_setting     hexagonal
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_space_group_name_Hall     '-P 6c;-2c'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 x-y,x,1/2+z
    3 y,x,1/2+z
    4 -y,x-y,z
    5 -x+y,y,z
    6 -x,-y,1/2+z
    7 -x,-x+y,1/2+z
    8 -x+y,-x,z
    9 -y,-x,z
    10 y,-x+y,1/2+z
    11 x-y,-y,1/2+z
    12 x,x-y,z
    13 -x,-y,-z
    14 -x+y,-x,1/2-z
    15 -y,-x,1/2-z
    16 y,-x+y,-z
    17 x-y,-y,-z
    18 x,y,1/2-z
    19 x,x-y,1/2-z
    20 x-y,x,-z
    21 y,x,-z
    22 -y,x-y,1/2-z
    23 -x+y,y,1/2-z
    24 -x,-x+y,-z
_cell_length_a     5.66110(10)
_cell_length_b     5.6611
_cell_length_c     33.5672(8)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     120
_cell_volume     931.64(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     293
_cell_special_details
; ?
;
_exptl_crystal_description     'hexagonal platelets'
_exptl_crystal_colour     black
_exptl_crystal_size_max     0.12
_exptl_crystal_size_mid     0.09
_exptl_crystal_size_min     0.06
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     5.94006
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1450
_exptl_absorpt_coefficient_mu     21.932
_exptl_absorpt_correction_type     Multiscan
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     0.139
_exptl_absorpt_correction_T_max     0.518
_exptl_special_details     ?
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source     ?
_diffrn_radiation_monochromator     ?
_diffrn_measurement_device_type     'Bruker APEX 11, CCD 4K'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     11909
_diffrn_reflns_av_R_equivalents     0.0449
_diffrn_reflns_av_sigmaI/netI     0.0256
_diffrn_reflns_theta_min     1.21
_diffrn_reflns_theta_max     39.86
_diffrn_reflns_theta_full     39.86
_diffrn_measured_fraction_theta_max     39.86
_diffrn_measured_fraction_theta_full     0.99
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -5
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -60
_diffrn_reflns_limit_l_max     60
_diffrn_reflns_reduction_process     ?
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
; ?
;
_reflns_number_total     1158
_reflns_number_gt     1045
_reflns_threshold_expression     'I>3σ(I)'
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_all     0.0534
_refine_ls_R_factor_gt     0.0476
_refine_ls_wR_factor_gt     0.0653
_refine_ls_wR_factor_ref     0.0660
_refine_ls_goodness_of_fit_ref     4.70
_refine_ls_restrained_S_all     ?
_refine_ls_number_reflns     1158
_refine_ls_number_parameters     53
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w=1/σ²(F)'
_refine_ls_shift/su_max     0.0007
_refine_ls_shift/su_mean     0.0001
_refine_diff_density_max     7.98
_refine_diff_density_min     -5.50
_refine_ls_extinction_method
                        'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef     0.028(8)
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Ba -0.324 2.282 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
    Co 0.349 0.972 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
    Br -0.290 2.460 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
    O 0.011 0.006 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
_computing_data_collection     ?
_computing_cell_refinement     ?
_computing_data_reduction     ?
_computing_structure_solution     ?
_computing_structure_refinement     '(Jana2000; Petricek and Dusek, 2000)'
_computing_molecular_graphics     ?
_computing_publication_material     '(Jana2000; Petricek and Dusek, 2000)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ba Ba1 0 0 0.12114(2) 0.00937(16) Uani d . 1 . .
    Ba Ba2 0.333333 0.666667 0.186738(18) 0.00824(15) Uani d . 1 . .
    Ba Ba3 0 0 0.25 0.0115(2) Uani d . 1 . .
    Ba Ba4 0.30479(11) 0.6096(2) 0.96009(3) 0.0134(5) Uani d . 0.3333 . .
    Co Co1 0.333333 0.666667 0.85919(4) 0.0063(3) Uani d . 1 . .
    Co Co2 0.333333 0.666667 0.78574(4) 0.0057(3) Uani d . 1 . .
    Co Co3 0.333333 0.666667 0.08606(5) 0.0089(3) Uani d . 1 . .
    Br Br1 0 0 0.4804(4) 0.035(2) Uani d . 0.437(15) . .
    Br Br2 0 0 0.5 0.023(6) Uani d . 0.13(3) . .
    O O1 0.4955(4) 0.9911(9) 0.89323(17) 0.0139(13) Uani d . 1 . .
    O O2 0.1872(4) 0.3744(8) 0.82175(13) 0.0080(11) Uani d . 1 . .
    O O3 0.5170(6) 0.0339(12) 0.25 0.0092(17) Uani d . 1 . .
    O O4 0.2798(17) 0.560(3) 0.0343(5) 0.036(7) Uani d . 0.3333 . .
loop_
    _atom_site_aniso_label
    _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
    _atom_site_aniso_type_symbol
    Ba1 0.00775(19) 0.00775(19) 0.0126(3) 0.00387(10) 0 0 Ba
    Ba2 0.00653(19) 0.00653(19) 0.0117(3) 0.00326(10) 0 0 Ba
    Ba3 0.0070(2) 0.0070(2) 0.0205(4) 0.00348(12) 0 0 Ba
    Ba4 0.0134(4) 0.0184(8) 0.0100(3) 0.0092(4) -0.00033(16) -0.0007(3) Ba
    Co1 0.0058(3) 0.0058(3) 0.0072(5) 0.00292(17) 0 0 Co
    Co2 0.0046(3) 0.0046(3) 0.0078(5) 0.00231(17) 0 0 Co
    Co3 0.0086(4) 0.0086(4) 0.0096(6) 0.0043(2) 0 0 Co
    Br1 0.0261(12) 0.0261(12) 0.053(7) 0.0130(6) 0 0 Br
    Br2 0.033(7) 0.033(7) 0.003(13) 0.017(3) 0 0 Br
    O1 0.0129(14) 0.0121(19) 0.016(2) 0.0061(10) -0.0021(9) -0.0043(17) O
    O2 0.0096(14) 0.0042(16) 0.0083(15) 0.0021(8) 0.0004(7) 0.0009(13) O
    O3 0.0105(19) 0.010(3) 0.007(2) 0.0049(13) 0 0 O
    O4 0.053(9) 0.033(10) 0.015(7) 0.017(5) 0.000(3) 0.001(7) O
data_II
_journal_date_recd_electronic     2007-03-30
_journal_date_accepted     2007-06-15
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2007
_journal_volume     63
_journal_issue      4
_journal_page_first     589
_journal_page_last     596
_journal_paper_category     FA
_journal_coeditor_code     BP5003
_chemical_name_systematic
; ?
;
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'Ba6 Br1 Co5 O14'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     ?
_chemical_formula_weight     1422.6
_chemical_melting_point     ?
_symmetry_cell_setting     trigonal
_symmetry_space_group_name_H-M     'R -3 m'
_symmetry_space_group_name_Hall     '-R 3;-2"'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 -y,x-y,z
    3 -y,-x,z
    4 -x+y,-x,z
    5 x,x-y,z
    6 -x+y,y,z
    7 -x,-y,-z
    8 y,-x+y,-z
    9 y,x,-z
    10 x-y,x,-z
    11 -x,-x+y,-z
    12 x-y,-y,-z
    13 1/3+x,2/3+y,2/3+z
    14 1/3-y,2/3+x-y,2/3+z
    15 1/3-y,2/3-x,2/3+z
    16 1/3-x+y,2/3-x,2/3+z
    17 1/3+x,2/3+x-y,2/3+z
    18 1/3-x+y,2/3+y,2/3+z
    19 1/3-x,2/3-y,2/3-z
    20 1/3+y,2/3-x+y,2/3-z
    21 1/3+y,2/3+x,2/3-z
    22 1/3+x-y,2/3+x,2/3-z
    23 1/3-x,2/3-x+y,2/3-z
    24 1/3+x-y,2/3-y,2/3-z
    25 2/3+x,1/3+y,1/3+z
    26 2/3-y,1/3+x-y,1/3+z
    27 2/3-y,1/3-x,1/3+z
    28 2/3-x+y,1/3-x,1/3+z
    29 2/3+x,1/3+x-y,1/3+z
    30 2/3-x+y,1/3+y,1/3+z
    31 2/3-x,1/3-y,1/3-z
    32 2/3+y,1/3-x+y,1/3-z
    33 2/3+y,1/3+x,1/3-z
    34 2/3+x-y,1/3+x,1/3-z
    35 2/3-x,1/3-x+y,1/3-z
    36 2/3+x-y,1/3-y,1/3-z
_cell_length_a     5.6578(3)
_cell_length_b     5.6578(3)
_cell_length_c     43.166(4)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     120
_cell_volume     1196.65(14)
_cell_formula_units_Z     3
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     293
_cell_special_details
; ?
;
_exptl_crystal_description     'hexagonal platelets'
_exptl_crystal_colour     black
_exptl_crystal_size_max     0.13
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.06
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     5.9203
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1854
_exptl_absorpt_coefficient_mu     22.163
_exptl_absorpt_correction_type     Multiscan
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     0.128
_exptl_absorpt_correction_T_max     0.265
_exptl_special_details     ?
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source     ?
_diffrn_radiation_monochromator     ?
_diffrn_measurement_device_type     'Bruker APEX 11, CCD 4K'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     13868
_diffrn_reflns_av_R_equivalents     0.0453
_diffrn_reflns_av_sigmaI/netI     0.0222
_diffrn_reflns_theta_min     1.42
_diffrn_reflns_theta_max     43.75
_diffrn_reflns_theta_full     43.75
_diffrn_measured_fraction_theta_max     43.75
_diffrn_measured_fraction_theta_full     1.00
_diffrn_reflns_limit_h_min     -5
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -80
_diffrn_reflns_limit_l_max     84
_diffrn_reflns_reduction_process     ?
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
; ?
;
_reflns_number_total     1232
_reflns_number_gt     1117
_reflns_threshold_expression     'I>3σ(I)'
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_all     0.0342
_refine_ls_R_factor_gt     0.0317
_refine_ls_wR_factor_gt     0.0468
_refine_ls_wR_factor_ref     0.0470
_refine_ls_goodness_of_fit_ref     3.86
_refine_ls_restrained_S_all     ?
_refine_ls_number_reflns     1232
_refine_ls_number_parameters     46
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w=1/σ²(F)'
_refine_ls_shift/su_max     0.0004
_refine_ls_shift/su_mean     0.0000
_refine_diff_density_max     4.36
_refine_diff_density_min     -4.12
_refine_ls_extinction_method
                      'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef     0.023(5)
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Ba -0.324 2.282 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
    Co 0.349 0.972 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
    Br -0.290 2.460 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
    O 0.011 0.006 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
_computing_data_collection     ?
_computing_cell_refinement     ?
_computing_data_reduction     ?
_computing_structure_solution     ?
_computing_structure_refinement     '(Jana2000; Petricek and Dusek, 2000)'
_computing_molecular_graphics     ?
_computing_publication_material     '(Jana2000; Petricek and Dusek, 2000)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ba Ba1 0 0 0.093083(9) 0.00958(9) Uani d . 1 . .
    Ba Ba2 0 0 0.810512(9) 0.00961(9) Uani d . 1 . .
    Ba Ba3 0.30796(8) -0.30796(8) 0.031094(14) 0.0153(2) Uani d . 0.3333 . .
    Co Co1 0 0 0.44255(2) 0.00649(16) Uani d . 1 . .
    Co Co2 0 0 0.5 0.0061(2) Uani d . 1 . .
    Co Co3 0 0 0.73297(2) 0.00947(18) Uani d . 1 . .
    Br Br1 0 0 0.98409(11) 0.0225(19) Uani d . 0.23(3) . .
    Br Br2 0 0 0 0.097(14) Uani d . 0.55(5) . .
    O O1 0.4941(2) -0.4941(2) 0.08305(7) 0.0152(8) Uani d . 1 . .
    O O2 0.4809(2) -0.4809(2) 0.19494(6) 0.0091(6) Uani d . 1 . .
    O O3 0.2800(10) -0.2800(10) 0.9726(2) 0.031(3) Uani d . 0.3333 . .
loop_
    _atom_site_aniso_label
    _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
    _atom_site_aniso_type_symbol
    Ba1 0.00808(11) 0.00808(11) 0.01257(15) 0.00404(6) 0 0 Ba
    Ba2 0.00743(11) 0.00743(11) 0.01396(16) 0.00372(6) 0 0 Ba
    Ba3 0.0154(3) 0.0154(3) 0.0119(2) 0.00541(19) 0.00141(10) -0.00141(10) Ba
    Co1 0.00549(19) 0.00549(19) 0.0085(3) 0.00274(9) 0 0 Co
    Co2 0.0053(2) 0.0053(2) 0.0077(4) 0.00266(12) 0 0 Co
    Co3 0.0088(2) 0.0088(2) 0.0108(3) 0.00440(11) 0 0 Co
    Br1 0.022(2) 0.022(2) 0.023(4) 0.0112(10) 0 0 Br
    Br2 0.0425(19) 0.0425(19) 0.21(4) 0.0212(9) 0 0 Br
    O1 0.0137(9) 0.0137(9) 0.0217(12) 0.0096(9) 0.0014(5) -0.0014(5) O
    O2 0.0093(7) 0.0093(7) 0.0102(8) 0.0059(8) -0.0006(4) 0.0006(4) O
    O3 0.036(4) 0.036(4) 0.010(3) 0.009(4) 0.0028(17) -0.0028(17) O
