#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:53:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179398 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/95/4329521.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_4329521
loop_
_publ_author_name
'Wenlong Yin'
'Kai Feng'
'Wendong Wang'
'Youguo Shi'
'Wenyu Hao'
'Jiyong Yao'
'Yicheng Wu'
_publ_section_title
;
 Syntheses, Structures, Optical and Magnetic Properties of Ba2MLnSe5 (M =
 Ga, In; Ln= Y, Nd, Sm, Gd, Dy, Er)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6860
_journal_page_last               6867
_journal_paper_doi               10.1021/ic300604a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ba2 Gd In Se5'
_chemical_formula_weight         941.55
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-03-19 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.2695(9)
_cell_length_b                   18.790(4)
_cell_length_c                   13.269(3)
_cell_measurement_reflns_used    2086
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.0087
_cell_measurement_theta_min      2.1678
_cell_volume                     1064.5(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3919
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    32.608
_exptl_absorpt_correction_T_max  0.270
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.875
_exptl_crystal_description       chip
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.1900
_exptl_crystal_size_mid          0.0880
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         1.877
_refine_diff_density_min         -2.013
_refine_diff_density_rms         0.405
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_coef       0.00020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1688
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                1597
_reflns_number_total             1688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300604a_si_001_10.cif
_cod_data_source_block           Ba2InGdSe5
_cod_database_code               4329521
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, 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 1.0000 0.86814(4) 0.68610(7) 0.00581(17) Uani 1 2 d S
Ba2 Ba 1.0000 0.88345(4) 0.31833(6) 0.00554(17) Uani 1 2 d S
In In 1.0000 0.55151(5) 0.56301(8) 0.0069(2) Uani 1 2 d S
Gd Gd 1.0000 0.78913(3) 0.98237(5) 0.00575(15) Uani 1 2 d S
Se1 Se 1.0000 0.64189(7) 0.99976(11) 0.0060(3) Uani 1 2 d S
Se2 Se 1.0000 0.70914(7) 0.34004(11) 0.0055(3) Uani 1 2 d S
Se3 Se 1.0000 0.68621(7) 0.63229(10) 0.0055(3) Uani 1 2 d S
Se4 Se 1.0000 0.49497(7) 0.73406(11) 0.0062(3) Uani 1 2 d S
Se5 Se 1.0000 0.95089(8) 0.95044(11) 0.0063(3) 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
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
Gd Gd -0.1653 3.9035 '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
Se4 Ba1 Se4 81.75(4) 5 5_455
Se4 Ba1 Se1 128.05(4) 5 6_664
Se4 Ba1 Se1 76.26(3) 5_455 6_664
Se4 Ba1 Se1 76.26(3) 5 6_764
Se4 Ba1 Se1 128.05(4) 5_455 6_764
Se1 Ba1 Se1 81.45(4) 6_664 6_764
Se4 Ba1 Se2 77.11(3) 5 6_765
Se4 Ba1 Se2 128.72(4) 5_455 6_765
Se1 Ba1 Se2 150.06(4) 6_664 6_765
Se1 Ba1 Se2 91.17(3) 6_764 6_765
Se4 Ba1 Se2 128.72(4) 5 6_665
Se4 Ba1 Se2 77.11(3) 5_455 6_665
Se1 Ba1 Se2 91.17(3) 6_664 6_665
Se1 Ba1 Se2 150.06(4) 6_764 6_665
Se2 Ba1 Se2 80.85(4) 6_765 6_665
Se4 Ba1 Se3 139.026(19) 5 .
Se4 Ba1 Se3 139.026(19) 5_455 .
Se1 Ba1 Se3 77.83(3) 6_664 .
Se1 Ba1 Se3 77.83(3) 6_764 .
Se2 Ba1 Se3 72.25(3) 6_765 .
Se2 Ba1 Se3 72.25(3) 6_665 .
Se4 Ba1 Se5 61.68(3) 5 .
Se4 Ba1 Se5 61.68(3) 5_455 .
Se1 Ba1 Se5 135.58(3) 6_664 .
Se1 Ba1 Se5 135.58(3) 6_764 .
Se2 Ba1 Se5 67.14(4) 6_765 .
Se2 Ba1 Se5 67.14(4) 6_665 .
Se3 Ba1 Se5 125.71(4) . .
Se4 Ba1 Gd 94.34(3) 5 .
Se4 Ba1 Gd 94.34(3) 5_455 .
Se1 Ba1 Gd 133.36(2) 6_664 .
Se1 Ba1 Gd 133.36(2) 6_764 .
Se2 Ba1 Gd 42.59(2) 6_765 .
Se2 Ba1 Gd 42.59(2) 6_665 .
Se3 Ba1 Gd 81.11(3) . .
Se5 Ba1 Gd 44.60(3) . .
Se4 Ba1 Ba1 49.125(19) 5 1_655
Se4 Ba1 Ba1 130.874(19) 5_455 1_655
Se1 Ba1 Ba1 130.72(2) 6_664 1_655
Se1 Ba1 Ba1 49.28(2) 6_764 1_655
Se2 Ba1 Ba1 49.58(2) 6_765 1_655
Se2 Ba1 Ba1 130.42(2) 6_665 1_655
Se3 Ba1 Ba1 90.0 . 1_655
Se5 Ba1 Ba1 90.000(1) . 1_655
Gd Ba1 Ba1 90.000(1) . 1_655
Se4 Ba1 Ba1 130.874(19) 5 1_455
Se4 Ba1 Ba1 49.125(19) 5_455 1_455
Se1 Ba1 Ba1 49.28(2) 6_664 1_455
Se1 Ba1 Ba1 130.72(2) 6_764 1_455
Se2 Ba1 Ba1 130.42(2) 6_765 1_455
Se2 Ba1 Ba1 49.58(2) 6_665 1_455
Se3 Ba1 Ba1 90.0 . 1_455
Se5 Ba1 Ba1 90.0 . 1_455
Gd Ba1 Ba1 90.000(1) . 1_455
Ba1 Ba1 Ba1 180.0 1_655 1_455
Se1 Ba2 Se1 82.04(4) 6_764 6_664
Se1 Ba2 Se2 77.84(3) 6_764 .
Se1 Ba2 Se2 77.84(3) 6_664 .
Se1 Ba2 Se4 85.87(3) 6_764 6_764
Se1 Ba2 Se4 140.52(4) 6_664 6_764
Se2 Ba2 Se4 135.63(2) . 6_764
Se1 Ba2 Se4 140.52(4) 6_764 6_664
Se1 Ba2 Se4 85.87(3) 6_664 6_664
Se2 Ba2 Se4 135.63(2) . 6_664
Se4 Ba2 Se4 80.01(4) 6_764 6_664
Se1 Ba2 Se3 149.72(4) 6_764 6_664
Se1 Ba2 Se3 93.82(3) 6_664 6_664
Se2 Ba2 Se3 71.98(3) . 6_664
Se4 Ba2 Se3 114.20(4) 6_764 6_664
Se4 Ba2 Se3 68.25(3) 6_664 6_664
Se1 Ba2 Se3 93.82(3) 6_764 6_764
Se1 Ba2 Se3 149.72(4) 6_664 6_764
Se2 Ba2 Se3 71.98(3) . 6_764
Se4 Ba2 Se3 68.25(3) 6_764 6_764
Se4 Ba2 Se3 114.20(4) 6_664 6_764
Se3 Ba2 Se3 74.76(4) 6_664 6_764
Se1 Ba2 Se5 76.37(3) 6_764 2_774
Se1 Ba2 Se5 76.37(3) 6_664 2_774
Se2 Ba2 Se5 145.59(5) . 2_774
Se4 Ba2 Se5 64.27(3) 6_764 2_774
Se4 Ba2 Se5 64.27(3) 6_664 2_774
Se3 Ba2 Se5 131.98(3) 6_664 2_774
Se3 Ba2 Se5 131.98(3) 6_764 2_774
Se1 Ba2 Ba2 131.02(2) 6_764 1_455
Se1 Ba2 Ba2 48.98(2) 6_664 1_455
Se2 Ba2 Ba2 90.0 . 1_455
Se4 Ba2 Ba2 130.007(19) 6_764 1_455
Se4 Ba2 Ba2 49.992(19) 6_664 1_455
Se3 Ba2 Ba2 52.620(18) 6_664 1_455
Se3 Ba2 Ba2 127.379(18) 6_764 1_455
Se5 Ba2 Ba2 90.0 2_774 1_455
Se1 Ba2 Ba2 48.98(2) 6_764 1_655
Se1 Ba2 Ba2 131.02(2) 6_664 1_655
Se2 Ba2 Ba2 90.0 . 1_655
Se4 Ba2 Ba2 49.992(19) 6_764 1_655
Se4 Ba2 Ba2 130.007(19) 6_664 1_655
Se3 Ba2 Ba2 127.379(18) 6_664 1_655
Se3 Ba2 Ba2 52.620(18) 6_764 1_655
Se5 Ba2 Ba2 90.0 2_774 1_655
Ba2 Ba2 Ba2 180.0 1_455 1_655
Se1 Ba2 Gd 81.15(3) 6_764 6_664
Se1 Ba2 Gd 38.43(3) 6_664 6_664
Se2 Ba2 Gd 39.77(2) . 6_664
Se4 Ba2 Gd 166.97(3) 6_764 6_664
Se4 Ba2 Gd 110.95(2) 6_664 6_664
Se3 Ba2 Gd 77.35(3) 6_664 6_664
Se3 Ba2 Gd 111.30(3) 6_764 6_664
Se5 Ba2 Gd 113.26(3) 2_774 6_664
Ba2 Ba2 Gd 61.340(9) 1_455 6_664
Ba2 Ba2 Gd 118.660(9) 1_655 6_664
Se1 Ba2 Gd 38.43(3) 6_764 6_764
Se1 Ba2 Gd 81.15(3) 6_664 6_764
Se2 Ba2 Gd 39.77(2) . 6_764
Se4 Ba2 Gd 110.95(2) 6_764 6_764
Se4 Ba2 Gd 166.97(3) 6_664 6_764
Se3 Ba2 Gd 111.30(3) 6_664 6_764
Se3 Ba2 Gd 77.35(3) 6_764 6_764
Se5 Ba2 Gd 113.26(3) 2_774 6_764
Ba2 Ba2 Gd 118.660(9) 1_455 6_764
Ba2 Ba2 Gd 61.340(9) 1_655 6_764
Gd Ba2 Gd 57.320(18) 6_664 6_764
Se4 In Se5 120.79(4) . 6_664
Se4 In Se5 120.79(4) . 6_764
Se5 In Se5 110.01(6) 6_664 6_764
Se4 In Se3 95.12(6) . .
Se5 In Se3 102.24(5) 6_664 .
Se5 In Se3 102.24(5) 6_764 .
Se1 Gd Se2 93.81(4) . 6_665
Se1 Gd Se2 93.81(4) . 6_765
Se2 Gd Se2 96.99(5) 6_665 6_765
Se1 Gd Se3 95.76(4) . 6_765
Se2 Gd Se3 170.21(4) 6_665 6_765
Se2 Gd Se3 84.45(3) 6_765 6_765
Se1 Gd Se3 95.76(4) . 6_665
Se2 Gd Se3 84.45(3) 6_665 6_665
Se2 Gd Se3 170.21(4) 6_765 6_665
Se3 Gd Se3 92.52(5) 6_765 6_665
Se1 Gd Se5 176.83(5) . .
Se2 Gd Se5 84.10(4) 6_665 .
Se2 Gd Se5 84.10(4) 6_765 .
Se3 Gd Se5 86.42(4) 6_765 .
Se3 Gd Se5 86.42(4) 6_665 .
Se1 Gd Ba1 115.46(4) . .
Se2 Gd Ba1 51.40(3) 6_665 .
Se2 Gd Ba1 51.40(3) 6_765 .
Se3 Gd Ba1 125.07(3) 6_765 .
Se3 Gd Ba1 125.07(3) 6_665 .
Se5 Gd Ba1 61.38(3) . .
Se1 Gd Ba2 46.73(3) . 6_665
Se2 Gd Ba2 47.55(3) 6_665 6_665
Se2 Gd Ba2 92.49(3) 6_765 6_665
Se3 Gd Ba2 142.19(3) 6_765 6_665
Se3 Gd Ba2 95.57(3) 6_665 6_665
Se5 Gd Ba2 130.85(3) . 6_665
Ba1 Gd Ba2 78.46(2) . 6_665
Se1 Gd Ba2 46.73(3) . 6_765
Se2 Gd Ba2 92.49(3) 6_665 6_765
Se2 Gd Ba2 47.55(3) 6_765 6_765
Se3 Gd Ba2 95.57(3) 6_765 6_765
Se3 Gd Ba2 142.19(3) 6_665 6_765
Se5 Gd Ba2 130.85(3) . 6_765
Ba1 Gd Ba2 78.46(2) . 6_765
Ba2 Gd Ba2 57.320(18) 6_665 6_765
Gd Se1 Ba2 94.84(4) . 6_665
Gd Se1 Ba2 94.84(4) . 6_765
Ba2 Se1 Ba2 82.04(4) 6_665 6_765
Gd Se1 Ba1 96.90(4) . 6_765
Ba2 Se1 Ba1 168.26(5) 6_665 6_765
Ba2 Se1 Ba1 97.05(2) 6_765 6_765
Gd Se1 Ba1 96.90(4) . 6_665
Ba2 Se1 Ba1 97.05(2) 6_665 6_665
Ba2 Se1 Ba1 168.26(5) 6_765 6_665
Ba1 Se1 Ba1 81.45(4) 6_765 6_665
Gd Se2 Gd 96.99(5) 6_764 6_664
Gd Se2 Ba2 92.67(4) 6_764 .
Gd Se2 Ba2 92.67(4) 6_664 .
Gd Se2 Ba1 154.39(5) 6_764 6_664
Gd Se2 Ba1 86.02(2) 6_664 6_664
Ba2 Se2 Ba1 112.65(4) . 6_664
Gd Se2 Ba1 86.02(2) 6_764 6_764
Gd Se2 Ba1 154.39(5) 6_664 6_764
Ba2 Se2 Ba1 112.65(4) . 6_764
Ba1 Se2 Ba1 80.85(4) 6_664 6_764
In Se3 Gd 85.27(4) . 6_664
In Se3 Gd 85.27(4) . 6_764
Gd Se3 Gd 92.53(5) 6_664 6_764
In Se3 Ba1 171.84(6) . .
Gd Se3 Ba1 89.09(3) 6_664 .
Gd Se3 Ba1 89.09(3) 6_764 .
In Se3 Ba2 83.67(4) . 6_765
Gd Se3 Ba2 165.86(5) 6_664 6_765
Gd Se3 Ba2 95.30(2) 6_764 6_765
Ba1 Se3 Ba2 102.76(4) . 6_765
In Se3 Ba2 83.67(4) . 6_665
Gd Se3 Ba2 95.30(2) 6_664 6_665
Gd Se3 Ba2 165.86(5) 6_764 6_665
Ba1 Se3 Ba2 102.76(4) . 6_665
Ba2 Se3 Ba2 74.76(4) 6_765 6_665
In Se4 Ba1 97.64(4) . 5_445
In Se4 Ba1 97.64(4) . 5_545
Ba1 Se4 Ba1 81.75(4) 5_445 5_545
In Se4 Ba2 90.77(4) . 6_765
Ba1 Se4 Ba2 171.49(5) 5_445 6_765
Ba1 Se4 Ba2 98.49(2) 5_545 6_765
In Se4 Ba2 90.77(4) . 6_665
Ba1 Se4 Ba2 98.49(2) 5_445 6_665
Ba1 Se4 Ba2 171.49(5) 5_545 6_665
Ba2 Se4 Ba2 80.02(4) 6_765 6_665
In Se5 In 110.01(6) 6_765 6_665
In Se5 Gd 84.48(5) 6_765 .
In Se5 Gd 84.48(5) 6_665 .
In Se5 Ba2 107.24(5) 6_765 2_775
In Se5 Ba2 107.24(5) 6_665 2_775
Gd Se5 Ba2 158.55(5) . 2_775
In Se5 Ba1 121.14(4) 6_765 .
In Se5 Ba1 121.14(4) 6_665 .
Gd Se5 Ba1 74.03(4) . .
Ba2 Se5 Ba1 84.52(4) 2_775 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 Se4 3.2621(12) 5
Ba1 Se4 3.2621(12) 5_455
Ba1 Se1 3.2722(14) 6_664
Ba1 Se1 3.2722(14) 6_764
Ba1 Se2 3.2921(13) 6_765
Ba1 Se2 3.2921(13) 6_665
Ba1 Se3 3.4922(17) .
Ba1 Se5 3.8368(18) .
Ba1 Gd 4.2023(14) .
Ba1 Ba1 4.2695(9) 1_655
Ba1 Ba1 4.2695(9) 1_455
Ba2 Se1 3.2526(14) 6_764
Ba2 Se1 3.2526(14) 6_664
Ba2 Se2 3.2880(17) .
Ba2 Se4 3.3206(13) 6_764
Ba2 Se4 3.3206(13) 6_664
Ba2 Se3 3.5163(14) 6_664
Ba2 Se3 3.5163(14) 6_764
Ba2 Se5 3.5724(18) 2_774
Ba2 Ba2 4.2695(9) 1_455
Ba2 Ba2 4.2695(9) 1_655
Ba2 Gd 4.4510(11) 6_664
Ba2 Gd 4.4510(11) 6_764
In Se4 2.5060(18) .
In Se5 2.6059(11) 6_664
In Se5 2.6059(11) 6_764
In Se3 2.6928(18) .
Gd Se1 2.7763(16) .
Gd Se2 2.8505(11) 6_665
Gd Se2 2.8505(11) 6_765
Gd Se3 2.9546(12) 6_765
Gd Se3 2.9546(12) 6_665
Gd Se5 3.0689(18) .
Gd Ba2 4.4510(11) 6_665
Gd Ba2 4.4510(11) 6_765
Se1 Ba2 3.2527(14) 6_665
Se1 Ba2 3.2527(14) 6_765
Se1 Ba1 3.2722(14) 6_765
Se1 Ba1 3.2722(14) 6_665
Se2 Gd 2.8505(11) 6_764
Se2 Gd 2.8505(11) 6_664
Se2 Ba1 3.2921(13) 6_664
Se2 Ba1 3.2921(13) 6_764
Se3 Gd 2.9546(11) 6_664
Se3 Gd 2.9546(11) 6_764
Se3 Ba2 3.5163(14) 6_765
Se3 Ba2 3.5163(14) 6_665
Se4 Ba1 3.2622(12) 5_445
Se4 Ba1 3.2622(12) 5_545
Se4 Ba2 3.3205(13) 6_765
Se4 Ba2 3.3205(13) 6_665
Se5 In 2.6059(11) 6_765
Se5 In 2.6059(11) 6_665
Se5 Ba2 3.5724(18) 2_775
