#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/68/2006890.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006890
loop_
_publ_author_name
'Gainsford, Graeme J.'
'Tallon, J. L.'
'Lin, C.T.'
_publ_contact_author
; Dr Graeme J. Gainsford
 Industrial Research Limited
 PO Box 31-310
 Lower Hutt
 New Zealand
;
_publ_section_title
;
 YBa(Cu~1.10~Co~0.90~)O₅, Prepared from YBa₂Cu₃O₇
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1729
_journal_page_last               1730
_journal_paper_doi               10.1107/S0108270197010743
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Y Ba (Cu1.10 Co0.90) O5'
_chemical_formula_moiety         'Ba Co0.904 Cu1.096 O5 Y'
_chemical_formula_structural     'Ba Co0.904 Cu1.096 O5 Y'
_chemical_formula_sum            'Ba Co0.9 Cu1.1 O5 Y'
_chemical_formula_weight         429.18
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   3.8827(10)
_cell_length_b                   3.8827(10)
_cell_length_c                   7.546(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    124(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      21
_cell_volume                     113.76(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        'XSCANS and SHELXTL (Sheldrick, 1984)'
_computing_molecular_graphics    'STRUPLO (Fischer et al., 1990)'
_computing_publication_material  'CIFTAB SHELXL93'
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      124(2)
_diffrn_measurement_device       'Siemens  P4 4-circle diffractometer'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            682
_diffrn_reflns_theta_max         39.9
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    29.4
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.066
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XEMP; Sheldrick, 1984)'
_exptl_crystal_colour            'lustrous black'
_exptl_crystal_density_diffrn    6.265
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             191
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.093
_refine_diff_density_min         -3.083
_refine_ls_extinction_coef       0.061(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.316
_refine_ls_goodness_of_fit_obs   1.339
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         254
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.313
_refine_ls_restrained_S_obs      1.336
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_obs          .0280
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.0088P] where
 P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0641
_refine_ls_wR_factor_obs         .0640
_reflns_number_observed          245
_reflns_number_total             254
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1169.cif
_cod_data_source_block           '[Co112]shelxl'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (39
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'N' changed to 'n'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (39
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (223
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        113.75(5)
_cod_original_formula_sum        'Ba Co0.90 Cu1.10 O5 Y'
_cod_database_code               2006890
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'-x, y, z'
'y, x, z'
'x, -y, z'
'-y, -x, z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'x, -y, -z'
'-y, -x, -z'
'-x, y, -z'
'y, x, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ba .5000 .5000 .0000 .01124(15) Uani d S 1 . Ba
Y .5000 .5000 .5000 .00696(15) Uani d S 1 . Y
Cu1 .0000 .0000 .73395(12) .0134(2) Uani d SP .55(3) . Cu
Co1 .0000 .0000 .73395(12) .0134(2) Uani d SP .45(3) . Co
O1 .0000 .0000 .0000 .0132(8) Uani d S 1 . O
O2 .5000 .0000 .6871(4) .0101(4) Uani d S 1 . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ba O1 1_665 . 180.0 n
O1 Ba O1 1_665 1_565 90.0 n
O1 Ba O1 . 1_565 90.0 n
O1 Ba O1 1_665 1_655 90.0 n
O1 Ba O1 . 1_655 90.0 n
O1 Ba O1 1_565 1_655 180.0 n
O1 Ba O2 1_665 10_666 63.32(2) n
O1 Ba O2 . 10_666 116.68(2) n
O1 Ba O2 1_565 10_666 116.68(2) n
O1 Ba O2 1_655 10_666 63.32(2) n
O1 Ba O2 1_665 2_554 116.68(2) n
O1 Ba O2 . 2_554 63.32(2) n
O1 Ba O2 1_565 2_554 63.32(2) n
O1 Ba O2 1_655 2_554 116.68(2) n
O2 Ba O2 10_666 2_554 180.0 n
O1 Ba O2 1_665 9_666 63.32(2) n
O1 Ba O2 . 9_666 116.68(2) n
O1 Ba O2 1_565 9_666 63.32(2) n
O1 Ba O2 1_655 9_666 116.68(2) n
O2 Ba O2 10_666 9_666 53.37(4) n
O2 Ba O2 2_554 9_666 126.63(4) n
O1 Ba O2 1_665 1_554 116.68(2) n
O1 Ba O2 . 1_554 63.32(2) n
O1 Ba O2 1_565 1_554 116.68(2) n
O1 Ba O2 1_655 1_554 63.32(2) n
O2 Ba O2 10_666 1_554 126.63(4) n
O2 Ba O2 2_554 1_554 53.37(4) n
O2 Ba O2 9_666 1_554 180.0 n
O1 Ba O2 1_665 10_566 116.68(2) n
O1 Ba O2 . 10_566 63.32(2) n
O1 Ba O2 1_565 10_566 63.32(2) n
O1 Ba O2 1_655 10_566 116.68(2) n
O2 Ba O2 10_666 10_566 78.85(7) n
O2 Ba O2 2_554 10_566 101.15(7) n
O2 Ba O2 9_666 10_566 53.37(4) n
O2 Ba O2 1_554 10_566 126.63(4) n
O1 Ba O2 1_665 2_654 63.32(2) n
O1 Ba O2 . 2_654 116.68(2) n
O1 Ba O2 1_565 2_654 116.68(2) n
O1 Ba O2 1_655 2_654 63.32(2) n
O2 Ba O2 10_666 2_654 101.15(7) n
O2 Ba O2 2_554 2_654 78.85(7) n
O2 Ba O2 9_666 2_654 126.63(4) n
O2 Ba O2 1_554 2_654 53.37(4) n
O2 Ba O2 10_566 2_654 180.0 n
O1 Ba O2 1_665 9_656 116.68(2) n
O1 Ba O2 . 9_656 63.32(2) n
O1 Ba O2 1_565 9_656 116.68(2) n
O1 Ba O2 1_655 9_656 63.32(2) n
O2 Ba O2 10_666 9_656 53.37(4) n
O2 Ba O2 2_554 9_656 126.63(4) n
O2 Ba O2 9_666 9_656 78.85(7) n
O2 Ba O2 1_554 9_656 101.15(7) n
O2 Ba O2 10_566 9_656 53.37(4) n
O2 Ba O2 2_654 9_656 126.63(4) n
O1 Ba O2 1_665 1_564 63.32(2) n
O1 Ba O2 . 1_564 116.68(2) n
O1 Ba O2 1_565 1_564 63.32(2) n
O1 Ba O2 1_655 1_564 116.68(2) n
O2 Ba O2 10_666 1_564 126.63(4) n
O2 Ba O2 2_554 1_564 53.37(4) n
O2 Ba O2 9_666 1_564 101.15(7) n
O2 Ba O2 1_554 1_564 78.85(7) n
O2 Ba O2 10_566 1_564 126.63(4) n
O2 Ba O2 2_654 1_564 53.37(4) n
O2 Ba O2 9_656 1_564 180.0 n
O2 Y O2 10_566 2_655 180.0 n
O2 Y O2 10_566 9_656 69.77(5) n
O2 Y O2 2_655 9_656 110.23(5) n
O2 Y O2 10_566 1_565 110.23(5) n
O2 Y O2 2_655 1_565 69.77(5) n
O2 Y O2 9_656 1_565 180.0 n
O2 Y O2 10_566 . 110.23(5) n
O2 Y O2 2_655 . 69.77(5) n
O2 Y O2 9_656 . 72.04(11) n
O2 Y O2 1_565 . 107.96(11) n
O2 Y O2 10_566 2 72.04(11) n
O2 Y O2 2_655 2 107.96(11) n
O2 Y O2 9_656 2 110.23(5) n
O2 Y O2 1_565 2 69.77(5) n
O2 Y O2 . 2 69.77(5) n
O2 Y O2 10_566 10_666 107.96(11) n
O2 Y O2 2_655 10_666 72.04(11) n
O2 Y O2 9_656 10_666 69.77(5) n
O2 Y O2 1_565 10_666 110.23(5) n
O2 Y O2 . 10_666 110.23(5) n
O2 Y O2 2 10_666 180.0 n
O2 Y O2 10_566 9_666 69.77(5) n
O2 Y O2 2_655 9_666 110.23(5) n
O2 Y O2 9_656 9_666 107.96(11) n
O2 Y O2 1_565 9_666 72.04(11) n
O2 Y O2 . 9_666 180.0 n
O2 Y O2 2 9_666 110.23(5) n
O2 Y O2 10_666 9_666 69.77(5) n
O2 Y Cu1 10_566 9_556 36.955(9) n
O2 Y Cu1 2_655 9_556 143.045(9) n
O2 Y Cu1 9_656 9_556 36.955(9) n
O2 Y Cu1 1_565 9_556 143.045(9) n
O2 Y Cu1 . 9_556 80.62(4) n
O2 Y Cu1 2 9_556 80.62(4) n
O2 Y Cu1 10_666 9_556 99.38(4) n
O2 Y Cu1 9_666 9_556 99.38(4) n
O2 Y Cu1 10_566 1_665 143.045(9) n
O2 Y Cu1 2_655 1_665 36.955(9) n
O2 Y Cu1 9_656 1_665 143.045(9) n
O2 Y Cu1 1_565 1_665 36.955(9) n
O2 Y Cu1 . 1_665 99.38(4) n
O2 Y Cu1 2 1_665 99.38(4) n
O2 Y Cu1 10_666 1_665 80.62(4) n
O2 Y Cu1 9_666 1_665 80.62(4) n
Cu1 Y Cu1 9_556 1_665 180.0 n
O2 Y Cu1 10_566 9_666 99.38(4) n
O2 Y Cu1 2_655 9_666 80.62(4) n
O2 Y Cu1 9_656 9_666 99.38(4) n
O2 Y Cu1 1_565 9_666 80.62(4) n
O2 Y Cu1 . 9_666 143.045(9) n
O2 Y Cu1 2 9_666 143.045(9) n
O2 Y Cu1 10_666 9_666 36.955(9) n
O2 Y Cu1 9_666 9_666 36.955(9) n
Cu1 Y Cu1 9_556 9_666 114.52(3) n
Cu1 Y Cu1 1_665 9_666 65.48(3) n
O2 Y Cu1 10_566 1_565 80.62(4) n
O2 Y Cu1 2_655 1_565 99.38(4) n
O2 Y Cu1 9_656 1_565 143.045(9) n
O2 Y Cu1 1_565 1_565 36.955(9) n
O2 Y Cu1 . 1_565 99.38(4) n
O2 Y Cu1 2 1_565 36.955(9) n
O2 Y Cu1 10_666 1_565 143.045(9) n
O2 Y Cu1 9_666 1_565 80.62(4) n
Cu1 Y Cu1 9_556 1_565 107.008(16) n
Cu1 Y Cu1 1_665 1_565 72.992(15) n
Cu1 Y Cu1 9_666 1_565 107.008(15) n
O2 Cu1 O2 1_455 2_545 88.16(3) n
O2 Cu1 O2 1_455 2 88.16(3) n
O2 Cu1 O2 2_545 2 159.34(17) n
O2 Cu1 O2 1_455 . 159.34(17) y
O2 Cu1 O2 2_545 . 88.16(3) n
O2 Cu1 O2 2 . 88.16(3) y
O2 Cu1 O1 1_455 1_556 100.33(8) n
O2 Cu1 O1 2_545 1_556 100.33(8) n
O2 Cu1 O1 2 1_556 100.33(8) n
O2 Cu1 O1 . 1_556 100.33(8) y
O2 Cu1 Y 1_455 1_445 46.99(5) n
O2 Cu1 Y 2_545 1_445 46.99(5) n
O2 Cu1 Y 2 1_445 119.22(6) n
O2 Cu1 Y . 1_445 119.22(6) n
O1 Cu1 Y 1_556 1_445 122.741(16) n
O2 Cu1 Y 1_455 . 119.22(6) n
O2 Cu1 Y 2_545 . 119.22(6) n
O2 Cu1 Y 2 . 46.99(5) n
O2 Cu1 Y . . 46.99(5) n
O1 Cu1 Y 1_556 . 122.741(16) n
Y Cu1 Y 1_445 . 114.52(3) n
O2 Cu1 Y 1_455 1_455 46.99(5) n
O2 Cu1 Y 2_545 1_455 119.22(6) n
O2 Cu1 Y 2 1_455 46.99(5) n
O2 Cu1 Y . 1_455 119.22(6) n
O1 Cu1 Y 1_556 1_455 122.741(16) n
Y Cu1 Y 1_445 1_455 72.992(16) n
Y Cu1 Y . 1_455 72.992(15) n
O2 Cu1 Y 1_455 1_545 119.22(6) n
O2 Cu1 Y 2_545 1_545 46.99(5) n
O2 Cu1 Y 2 1_545 119.22(6) n
O2 Cu1 Y . 1_545 46.99(5) n
O1 Cu1 Y 1_556 1_545 122.741(16) n
Y Cu1 Y 1_445 1_545 72.992(16) n
Y Cu1 Y . 1_545 72.992(15) n
Y Cu1 Y 1_455 1_545 114.52(3) n
O2 Cu1 Ba 1_455 1_556 131.86(6) n
O2 Cu1 Ba 2_545 1_556 131.86(6) n
O2 Cu1 Ba 2 1_556 62.89(6) n
O2 Cu1 Ba . 1_556 62.89(6) n
O1 Cu1 Ba 1_556 1_556 53.825(16) n
Y Cu1 Ba 1_445 1_556 176.57(3) n
Y Cu1 Ba . 1_556 68.92(2) n
Y Cu1 Ba 1_455 1_556 108.616(10) n
Y Cu1 Ba 1_545 1_556 108.616(10) n
O2 Cu1 Ba 1_455 1_546 131.86(5) n
O2 Cu1 Ba 2_545 1_546 62.89(6) n
O2 Cu1 Ba 2 1_546 131.86(6) n
O2 Cu1 Ba . 1_546 62.89(6) n
O1 Cu1 Ba 1_556 1_546 53.825(16) n
Y Cu1 Ba 1_445 1_546 108.616(10) n
Y Cu1 Ba . 1_546 108.616(10) n
Y Cu1 Ba 1_455 1_546 176.57(3) n
Y Cu1 Ba 1_545 1_546 68.92(2) n
Ba Cu1 Ba 1_556 1_546 69.611(16) n
O2 Cu1 Ba 1_455 1_446 62.89(6) n
O2 Cu1 Ba 2_545 1_446 62.89(6) n
O2 Cu1 Ba 2 1_446 131.86(5) n
O2 Cu1 Ba . 1_446 131.86(5) n
O1 Cu1 Ba 1_556 1_446 53.825(16) n
Y Cu1 Ba 1_445 1_446 68.92(2) n
Y Cu1 Ba . 1_446 176.57(3) n
Y Cu1 Ba 1_455 1_446 108.616(10) n
Y Cu1 Ba 1_545 1_446 108.616(10) n
Ba Cu1 Ba 1_556 1_446 107.65(3) n
Ba Cu1 Ba 1_546 1_446 69.611(16) n
Cu1 O1 Cu1 9_556 1_554 180.0 y
Cu1 O1 Ba 9_556 . 90.0 n
Cu1 O1 Ba 1_554 . 90.0 n
Cu1 O1 Ba 9_556 1_445 90.0 n
Cu1 O1 Ba 1_554 1_445 90.0 n
Ba O1 Ba . 1_445 180.0 n
Cu1 O1 Ba 9_556 1_545 90.0 n
Cu1 O1 Ba 1_554 1_545 90.0 n
Ba O1 Ba . 1_545 90.0 n
Ba O1 Ba 1_445 1_545 90.0 n
Cu1 O1 Ba 9_556 1_455 90.0 n
Cu1 O1 Ba 1_554 1_455 90.0 n
Ba O1 Ba . 1_455 90.0 n
Ba O1 Ba 1_445 1_455 90.0 n
Ba O1 Ba 1_545 1_455 180.0 n
Cu1 O2 Cu1 1_655 . 159.34(17) y
Cu1 O2 Y 1_655 1_545 96.05(4) n
Cu1 O2 Y . 1_545 96.05(4) n
Cu1 O2 Y 1_655 . 96.05(4) n
Cu1 O2 Y . . 96.05(4) n
Y O2 Y 1_545 . 107.96(11) n
Cu1 O2 Ba 1_655 1_556 82.04(7) n
Cu1 O2 Ba . 1_556 82.04(7) n
Y O2 Ba 1_545 1_556 165.44(8) n
Y O2 Ba . 1_556 86.59(3) n
Cu1 O2 Ba 1_655 1_546 82.04(7) n
Cu1 O2 Ba . 1_546 82.04(7) n
Y O2 Ba 1_545 1_546 86.60(3) n
Y O2 Ba . 1_546 165.44(8) n
Ba O2 Ba 1_556 1_546 78.85(7) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba O1 1_665 2.7455(7) n
Ba O1 . 2.7455(7) y
Ba O1 1_565 2.7455(7) n
Ba O1 1_655 2.7455(7) n
Ba O2 10_666 3.057(2) n
Ba O2 2_554 3.057(2) n
Ba O2 9_666 3.057(2) n
Ba O2 1_554 3.057(2) n
Ba O2 10_566 3.057(2) n
Ba O2 2_654 3.057(2) n
Ba O2 9_656 3.057(2) n
Ba O2 1_564 3.057(2) y
Y O2 10_566 2.4002(16) n
Y O2 2_655 2.4002(16) n
Y O2 9_656 2.4002(16) n
Y O2 1_565 2.4002(16) n
Y O2 . 2.4002(16) y
Y O2 2 2.4002(16) n
Y O2 10_666 2.4002(16) n
Y O2 9_666 2.4002(16) n
Y Cu1 9_556 3.2641(8) n
Y Cu1 1_665 3.2641(8) n
Y Cu1 9_666 3.2641(8) n
Y Cu1 1_565 3.2641(8) n
Cu1 O2 1_455 1.9733(7) n
Cu1 O2 2_545 1.9733(7) n
Cu1 O2 2 1.9733(7) n
Cu1 O2 . 1.9733(7) y
Cu1 O1 1_556 2.0075(10) y
Cu1 Y 1_445 3.2641(8) n
Cu1 Y 1_455 3.2641(8) n
Cu1 Y 1_545 3.2641(8) n
Cu1 Ba 1_556 3.4012(8) n
Cu1 Ba 1_546 3.4012(8) n
Cu1 Ba 1_446 3.4012(8) n
O1 Cu1 9_556 2.0075(10) n
O1 Cu1 1_554 2.0075(10) n
O1 Ba 1_445 2.7455(7) n
O1 Ba 1_545 2.7455(7) n
O1 Ba 1_455 2.7455(7) n
O2 Cu1 1_655 1.9733(7) n
O2 Y 1_545 2.4002(16) n
O2 Ba 1_556 3.057(2) n
O2 Ba 1_546 3.057(2) n
