#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/36/4343623.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_4343623
loop_
_publ_author_name
'Sanjeewa, Liurukara D.'
'McGuire, Michael A.'
'Garlea, Vasile O.'
'Hu, Longyu'
'Chumanov, George'
'McMillen, Colin D.'
'Kolis, Joseph W.'
_publ_section_title
;
 Hydrothermal Synthesis and Characterization of Novel Brackebuschite-Type
 Transition Metal Vanadates: Ba2M(VO4)2(OH), M = V(3+), Mn(3+), and
 Fe(3+), with Interesting Jahn-Teller and Spin-Liquid Behavior.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7014
_journal_page_last               7020
_journal_paper_doi               10.1021/acs.inorgchem.5b01037
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Ba2 Fe H O9 V2'
_chemical_formula_weight         577.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8750(16)
_cell_length_b                   6.1425(12)
_cell_length_c                   9.2052(18)
_cell_measurement_reflns_used    3466
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.81
_cell_volume                     409.30(17)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'DIAMOND (Bradenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC8S'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3466
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.429
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB,RIGAKU/MSC,The Woodlands,TX,USA,1999.'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.0204(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         793
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0217P)²+2.1318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0429
_reflns_number_gt                782
_reflns_number_total             793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01037_si_001.cif
_cod_data_source_block           Ba2FeHO9V2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343620--4343623.cif.
;
_cod_original_cell_volume        409.30(14)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               4343623
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Ba1 Ba 0.68115(4) 0.2500 0.59114(4) 0.00907(14) Uani 1 2 d S
Ba2 Ba 0.26199(4) 0.2500 0.75584(4) 0.01248(14) Uani 1 2 d S
Fe Fe 1.0000 0.0000 1.0000 0.00676(19) Uani 1 2 d S
V1 V 0.95337(12) -0.2500 0.66576(10) 0.0059(2) Uani 1 2 d S
V2 V 0.43770(13) 0.2500 0.17413(10) 0.0064(2) Uani 1 2 d S
O1 O 0.9949(4) -0.0126(4) 0.7804(3) 0.0097(5) Uani 1 1 d .
O2 O 0.4992(4) 0.0304(5) 0.2929(3) 0.0132(6) Uani 1 1 d .
O3 O 0.1913(5) 0.2500 0.0483(4) 0.0098(8) Uani 1 2 d S
O4 O 0.7309(6) -0.2500 0.5416(5) 0.0147(9) Uani 1 2 d S
O5 O 0.8220(5) 0.2500 0.9295(4) 0.0049(7) Uani 1 2 d SD
H5 H 0.747(9) 0.2500 0.980(8) 0.03(2) Uiso 1 2 d SD
O6 O 1.0773(6) -0.2500 0.5549(5) 0.0170(9) Uani 1 2 d S
O7 O 0.5531(6) 0.2500 0.0560(5) 0.0217(10) Uani 1 2 d S
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'
V V 0.3005 0.5294 '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'
H H 0.0000 0.0000 '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
O2 Ba1 O2 79.09(12) 3_656 2_656
O2 Ba1 O6 140.44(6) 3_656 3_756
O2 Ba1 O6 140.44(6) 2_656 3_756
O2 Ba1 O5 67.04(8) 3_656 .
O2 Ba1 O5 67.04(8) 2_656 .
O6 Ba1 O5 119.28(12) 3_756 .
O2 Ba1 O2 86.36(9) 3_656 .
O2 Ba1 O2 122.16(5) 2_656 .
O6 Ba1 O2 73.27(10) 3_756 .
O5 Ba1 O2 150.41(6) . .
O2 Ba1 O2 122.16(5) 3_656 4_565
O2 Ba1 O2 86.36(9) 2_656 4_565
O6 Ba1 O2 73.27(10) 3_756 4_565
O5 Ba1 O2 150.41(6) . 4_565
O2 Ba1 O2 55.80(11) . 4_565
O2 Ba1 O1 125.09(8) 3_656 4_565
O2 Ba1 O1 82.18(8) 2_656 4_565
O6 Ba1 O1 72.56(9) 3_756 4_565
O5 Ba1 O1 58.11(8) . 4_565
O2 Ba1 O1 145.23(8) . 4_565
O2 Ba1 O1 107.40(8) 4_565 4_565
O2 Ba1 O1 82.18(8) 3_656 .
O2 Ba1 O1 125.09(8) 2_656 .
O6 Ba1 O1 72.56(9) 3_756 .
O5 Ba1 O1 58.11(8) . .
O2 Ba1 O1 107.40(8) . .
O2 Ba1 O1 145.23(8) 4_565 .
O1 Ba1 O1 67.87(11) 4_565 .
O2 Ba1 O4 60.40(8) 3_656 3_656
O2 Ba1 O4 60.40(8) 2_656 3_656
O6 Ba1 O4 130.94(12) 3_756 3_656
O5 Ba1 O4 109.78(11) . 3_656
O2 Ba1 O4 63.73(9) . 3_656
O2 Ba1 O4 63.73(9) 4_565 3_656
O1 Ba1 O4 141.33(6) 4_565 3_656
O1 Ba1 O4 141.33(6) . 3_656
O2 Ba1 O4 63.33(10) 3_656 .
O2 Ba1 O4 142.37(9) 2_656 .
O6 Ba1 O4 77.18(7) 3_756 .
O5 Ba1 O4 98.06(7) . .
O2 Ba1 O4 56.62(9) . .
O2 Ba1 O4 111.20(9) 4_565 .
O1 Ba1 O4 120.37(9) 4_565 .
O1 Ba1 O4 54.39(9) . .
O4 Ba1 O4 96.77(8) 3_656 .
O2 Ba1 O4 142.37(9) 3_656 1_565
O2 Ba1 O4 63.33(10) 2_656 1_565
O6 Ba1 O4 77.18(7) 3_756 1_565
O5 Ba1 O4 98.06(7) . 1_565
O2 Ba1 O4 111.20(9) . 1_565
O2 Ba1 O4 56.62(9) 4_565 1_565
O1 Ba1 O4 54.39(9) 4_565 1_565
O1 Ba1 O4 120.37(9) . 1_565
O4 Ba1 O4 96.77(7) 3_656 1_565
O4 Ba1 O4 154.01(14) . 1_565
O2 Ba1 V2 106.41(6) 3_656 .
O2 Ba1 V2 106.41(6) 2_656 .
O6 Ba1 V2 69.62(9) 3_756 .
O5 Ba1 V2 171.11(7) . .
O2 Ba1 V2 27.93(6) . .
O2 Ba1 V2 27.93(6) 4_565 .
O1 Ba1 V2 128.38(6) 4_565 .
O1 Ba1 V2 128.38(6) . .
O4 Ba1 V2 61.32(8) 3_656 .
O4 Ba1 V2 83.60(7) . .
O4 Ba1 V2 83.60(7) 1_565 .
O2 Ba2 O2 78.76(12) 2_656 3_656
O2 Ba2 O1 174.35(8) 2_656 1_455
O2 Ba2 O1 104.19(9) 3_656 1_455
O2 Ba2 O1 104.19(9) 2_656 4_465
O2 Ba2 O1 174.35(8) 3_656 4_465
O1 Ba2 O1 72.46(11) 1_455 4_465
O2 Ba2 O4 63.26(9) 2_656 3_656
O2 Ba2 O4 63.26(9) 3_656 3_656
O1 Ba2 O4 113.53(9) 1_455 3_656
O1 Ba2 O4 113.53(9) 4_465 3_656
O2 Ba2 O7 79.20(9) 2_656 1_556
O2 Ba2 O7 79.20(9) 3_656 1_556
O1 Ba2 O7 106.00(9) 1_455 1_556
O1 Ba2 O7 106.00(9) 4_465 1_556
O4 Ba2 O7 130.37(12) 3_656 1_556
O2 Ba2 O3 122.81(8) 2_656 1_556
O2 Ba2 O3 122.81(8) 3_656 1_556
O1 Ba2 O3 59.81(8) 1_455 1_556
O1 Ba2 O3 59.81(8) 4_465 1_556
O4 Ba2 O3 171.10(11) 3_656 1_556
O7 Ba2 O3 58.54(11) 1_556 1_556
O2 Ba2 O6 104.65(8) 2_656 3_656
O2 Ba2 O6 104.65(8) 3_656 3_656
O1 Ba2 O6 70.04(8) 1_455 3_656
O1 Ba2 O6 70.04(8) 4_465 3_656
O4 Ba2 O6 54.70(11) 3_656 3_656
O7 Ba2 O6 174.94(11) 1_556 3_656
O3 Ba2 O6 116.40(11) 1_556 3_656
O2 Ba2 V2 100.39(6) 2_656 1_556
O2 Ba2 V2 100.39(6) 3_656 1_556
O1 Ba2 V2 83.92(6) 1_455 1_556
O1 Ba2 V2 83.92(6) 4_465 1_556
O4 Ba2 V2 157.89(9) 3_656 1_556
O7 Ba2 V2 27.52(9) 1_556 1_556
O3 Ba2 V2 31.01(8) 1_556 1_556
O6 Ba2 V2 147.41(8) 3_656 1_556
O2 Ba2 V1 83.32(6) 2_656 3_656
O2 Ba2 V1 83.32(6) 3_656 3_656
O1 Ba2 V1 92.19(6) 1_455 3_656
O1 Ba2 V1 92.19(6) 4_465 3_656
O4 Ba2 V1 26.95(8) 3_656 3_656
O7 Ba2 V1 157.31(9) 1_556 3_656
O3 Ba2 V1 144.15(8) 1_556 3_656
O6 Ba2 V1 27.75(8) 3_656 3_656
V2 Ba2 V1 175.16(2) 1_556 3_656
O2 Ba2 V2 23.59(6) 2_656 3_666
O2 Ba2 V2 96.68(6) 3_656 3_666
O1 Ba2 V2 156.69(6) 1_455 3_666
O1 Ba2 V2 87.50(6) 4_465 3_666
O4 Ba2 V2 85.03(5) 3_656 3_666
O7 Ba2 V2 67.56(5) 1_556 3_666
O3 Ba2 V2 100.05(5) 1_556 3_666
O6 Ba2 V2 114.76(4) 3_656 3_666
V2 Ba2 V2 82.18(3) 1_556 3_666
V1 Ba2 V2 100.55(2) 3_656 3_666
O2 Ba2 V2 96.68(6) 2_656 3_656
O2 Ba2 V2 23.59(6) 3_656 3_656
O1 Ba2 V2 87.50(6) 1_455 3_656
O1 Ba2 V2 156.69(6) 4_465 3_656
O4 Ba2 V2 85.03(5) 3_656 3_656
O7 Ba2 V2 67.56(4) 1_556 3_656
O3 Ba2 V2 100.05(5) 1_556 3_656
O6 Ba2 V2 114.76(4) 3_656 3_656
V2 Ba2 V2 82.18(3) 1_556 3_656
V1 Ba2 V2 100.55(2) 3_656 3_656
V2 Ba2 V2 108.95(3) 3_666 3_656
O5 Fe O5 180.000(1) . 3_757
O5 Fe O1 91.75(13) . 3_757
O5 Fe O1 88.25(13) 3_757 3_757
O5 Fe O1 88.25(13) . .
O5 Fe O1 91.75(13) 3_757 .
O1 Fe O1 180.000(1) 3_757 .
O5 Fe O3 81.86(11) . 1_656
O5 Fe O3 98.14(11) 3_757 1_656
O1 Fe O3 91.75(13) 3_757 1_656
O1 Fe O3 88.25(13) . 1_656
O5 Fe O3 98.14(11) . 3_656
O5 Fe O3 81.86(11) 3_757 3_656
O1 Fe O3 88.25(13) 3_757 3_656
O1 Fe O3 91.75(13) . 3_656
O3 Fe O3 180.0 1_656 3_656
O6 V1 O4 106.8(2) . .
O6 V1 O1 110.66(12) . .
O4 V1 O1 107.95(12) . .
O6 V1 O1 110.66(11) . 4
O4 V1 O1 107.95(12) . 4
O1 V1 O1 112.53(18) . 4
O6 V1 Ba2 58.44(15) . 3_656
O4 V1 Ba2 48.41(14) . 3_656
O1 V1 Ba2 123.37(9) . 3_656
O1 V1 Ba2 123.37(9) 4 3_656
O6 V1 Ba1 109.07(7) . 1_545
O4 V1 Ba1 59.49(3) . 1_545
O1 V1 Ba1 140.27(9) . 1_545
O1 V1 Ba1 50.99(9) 4 1_545
Ba2 V1 Ba1 78.65(2) 3_656 1_545
O6 V1 Ba1 109.07(7) . .
O4 V1 Ba1 59.49(3) . .
O1 V1 Ba1 50.99(9) . .
O1 V1 Ba1 140.27(9) 4 .
Ba2 V1 Ba1 78.65(2) 3_656 .
Ba1 V1 Ba1 114.46(3) 1_545 .
O6 V1 Ba2 69.83(8) . 1_655
O4 V1 Ba2 123.84(4) . 1_655
O1 V1 Ba2 40.96(9) . 1_655
O1 V1 Ba2 126.09(10) 4 1_655
Ba2 V1 Ba2 103.08(3) 3_656 1_655
Ba1 V1 Ba2 176.61(2) 1_545 1_655
Ba1 V1 Ba2 68.839(19) . 1_655
O6 V1 Ba2 69.83(8) . 1_645
O4 V1 Ba2 123.84(4) . 1_645
O1 V1 Ba2 126.09(10) . 1_645
O1 V1 Ba2 40.96(9) 4 1_645
Ba2 V1 Ba2 103.08(2) 3_656 1_645
Ba1 V1 Ba2 68.839(19) 1_545 1_645
Ba1 V1 Ba2 176.61(2) . 1_645
Ba2 V1 Ba2 107.85(3) 1_655 1_645
O7 V2 O2 109.39(13) . 4_565
O7 V2 O2 109.39(13) . .
O2 V2 O2 106.5(2) 4_565 .
O7 V2 O3 107.57(19) . .
O2 V2 O3 111.97(12) 4_565 .
O2 V2 O3 111.97(12) . .
O7 V2 Ba2 51.07(15) . 1_554
O2 V2 Ba2 126.56(10) 4_565 1_554
O2 V2 Ba2 126.56(10) . 1_554
O3 V2 Ba2 56.50(13) . 1_554
O7 V2 Ba1 120.23(15) . .
O2 V2 Ba1 53.35(10) 4_565 .
O2 V2 Ba1 53.35(10) . .
O3 V2 Ba1 132.20(13) . .
Ba2 V2 Ba1 171.30(3) 1_554 .
O7 V2 Ba2 69.27(7) . 3_666
O2 V2 Ba2 40.18(10) 4_565 3_666
O2 V2 Ba2 122.72(11) . 3_666
O3 V2 Ba2 123.10(3) . 3_666
Ba2 V2 Ba2 97.82(3) 1_554 3_666
Ba1 V2 Ba2 77.30(2) . 3_666
O7 V2 Ba2 69.27(7) . 3_656
O2 V2 Ba2 122.72(11) 4_565 3_656
O2 V2 Ba2 40.18(10) . 3_656
O3 V2 Ba2 123.10(3) . 3_656
Ba2 V2 Ba2 97.82(3) 1_554 3_656
Ba1 V2 Ba2 77.30(2) . 3_656
Ba2 V2 Ba2 108.95(3) 3_666 3_656
V1 O1 Fe 124.27(15) . .
V1 O1 Ba2 114.15(12) . 1_655
Fe O1 Ba2 110.48(11) . 1_655
V1 O1 Ba1 100.89(12) . .
Fe O1 Ba1 104.99(11) . .
Ba2 O1 Ba1 97.12(8) 1_655 .
V2 O2 Ba1 134.83(15) . 3_656
V2 O2 Ba2 116.23(14) . 3_656
Ba1 O2 Ba2 99.61(9) 3_656 3_656
V2 O2 Ba1 98.72(12) . .
Ba1 O2 Ba1 93.64(9) 3_656 .
Ba2 O2 Ba1 109.73(10) 3_656 .
V2 O3 Fe 129.56(10) . 1_454
V2 O3 Fe 129.56(10) . 2_656
Fe O3 Fe 95.59(16) 1_454 2_656
V2 O3 Ba2 92.49(15) . 1_554
Fe O3 Ba2 100.72(12) 1_454 1_554
Fe O3 Ba2 100.72(12) 2_656 1_554
V1 O4 Ba2 104.65(18) . 3_656
V1 O4 Ba1 163.2(2) . 3_656
Ba2 O4 Ba1 92.14(12) 3_656 3_656
V1 O4 Ba1 93.30(8) . .
Ba2 O4 Ba1 101.29(7) 3_656 .
Ba1 O4 Ba1 83.23(7) 3_656 .
V1 O4 Ba1 93.30(8) . 1_545
Ba2 O4 Ba1 101.29(7) 3_656 1_545
Ba1 O4 Ba1 83.23(7) 3_656 1_545
Ba1 O4 Ba1 154.01(14) . 1_545
Fe O5 Fe 99.86(15) 2_757 .
Fe O5 Ba1 105.89(12) 2_757 .
Fe O5 Ba1 105.89(12) . .
V1 O6 Ba1 172.7(2) . 3_756
V1 O6 Ba2 93.81(17) . 3_656
Ba1 O6 Ba2 93.51(12) 3_756 3_656
V2 O7 Ba2 101.41(18) . 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O2 2.705(3) 3_656
Ba1 O2 2.705(3) 2_656
Ba1 O6 2.728(4) 3_756
Ba1 O5 2.865(4) .
Ba1 O2 2.883(3) .
Ba1 O2 2.883(3) 4_565
Ba1 O1 2.890(3) 4_565
Ba1 O1 2.890(3) .
Ba1 O4 2.983(4) 3_656
Ba1 O4 3.1520(11) .
Ba1 O4 3.1520(11) 1_565
Ba1 V2 3.5518(15) .
Ba2 O2 2.714(3) 2_656
Ba2 O2 2.714(3) 3_656
Ba2 O1 2.730(3) 1_455
Ba2 O1 2.730(3) 4_465
Ba2 O4 2.761(4) 3_656
Ba2 O7 2.811(4) 1_556
Ba2 O3 2.956(4) 1_556
Ba2 O6 3.050(4) 3_656
Ba2 V2 3.5418(14) 1_556
Ba2 V1 3.5713(14) 3_656
Ba2 V2 3.7736(8) 3_666
Ba2 V2 3.7736(8) 3_656
Fe O5 2.007(2) .
Fe O5 2.007(2) 3_757
Fe O1 2.008(3) 3_757
Fe O1 2.008(3) .
Fe O3 2.073(3) 1_656
Fe O3 2.073(3) 3_656
V1 O6 1.667(4) .
V1 O4 1.673(4) .
V1 O1 1.753(3) .
V1 O1 1.753(3) 4
V1 Ba2 3.5713(14) 3_656
V1 Ba1 3.6525(8) 1_545
V1 Ba2 3.8000(8) 1_655
V1 Ba2 3.8000(8) 1_645
V2 O7 1.670(4) .
V2 O2 1.683(3) 4_565
V2 O2 1.683(3) .
V2 O3 1.827(4) .
V2 Ba2 3.5418(14) 1_554
V2 Ba2 3.7736(8) 3_666
V2 Ba2 3.7736(8) 3_656
O1 Ba2 2.730(3) 1_655
O2 Ba1 2.705(3) 3_656
O2 Ba2 2.714(3) 3_656
O3 Fe 2.073(3) 1_454
O3 Fe 2.073(3) 2_656
O3 Ba2 2.956(4) 1_554
O4 Ba2 2.761(4) 3_656
O4 Ba1 2.983(4) 3_656
O4 Ba1 3.1520(11) 1_545
O5 Fe 2.007(2) 2_757
O6 Ba1 2.728(4) 3_756
O6 Ba2 3.050(4) 3_656
O7 Ba2 2.811(4) 1_554
