#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:20:25 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186364 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/58/7225838.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_7225838
loop_
_publ_author_name
'Qi, Hongwei'
'Wang, Fang'
'Chai, Xiangxu'
'Wang, Zhengping'
'Yu, Fapeng'
'Liu, Yanqing'
'Zhao, Xian'
'Xu, Xinguang'
_publ_section_title
;
 Growth and non-critical phase-matching frequency conversion properties of
 LaxY1−xCOB crystals
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6205
_journal_paper_doi               10.1039/C6CE00952B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         La0.140Y0.860Ca4O(BO3)3
_chemical_formula_sum            'B3 Ca4.03 La0.11 O10 Y0.86'
_chemical_formula_weight         445.70
_chemical_melting_point          1500
_chemical_name_common            La0.140Y0.860Ca4O(BO3)3
_chemical_name_systematic        La0.140Y0.860COB
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-25 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.2110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1214(10)
_cell_length_b                   16.1024(19)
_cell_length_c                   3.5623(4)
_cell_measurement_reflns_used    2378
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.53
_cell_volume                     456.97(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1905
_diffrn_reflns_point_group_measured_fraction_full 0.828
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.530
_exptl_absorpt_coefficient_mu    8.309
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.346
_exptl_crystal_description       prism
_exptl_crystal_F_000             422
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.002(8)
_refine_ls_extinction_coef       0.085(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.757
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         889
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.755
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0380
_reflns_Friedel_coverage         0.622
_reflns_Friedel_fraction_full    0.653
_reflns_Friedel_fraction_max     0.630
_reflns_number_gt                868
_reflns_number_total             889
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00952b1.cif
_cod_data_source_block           01_a
_cod_depositor_comments
'Adding full bibliography for 7225837--7225838.cif.'
_cod_database_code               7225838
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Y1 Y 0.85262(7) 0.5000 0.50124(11) 0.00666(18) Uani 0.765(4) 2 d S T P
B1 B 0.3007(6) 0.1945(3) 0.5785(14) 0.0083(10) Uani 1 1 d . . .
O1 O 0.6798(6) 0.5000 0.9202(14) 0.0117(9) Uani 1 2 d S T P
La1 La 0.85262(7) 0.5000 0.50124(11) 0.00666(18) Uani 0.110(3) 2 d S T P
Ca1 Ca 0.85262(7) 0.5000 0.50124(11) 0.00666(18) Uani 0.125(3) 2 d S T P
Ca2 Ca 0.49429(9) 0.38744(5) 0.8285(2) 0.0067(3) Uani 0.952(3) 1 d . . P
B2 B 0.7260(9) 0.0000 0.1987(19) 0.0071(13) Uani 1 2 d S T P
O2 O 0.1428(4) 0.17326(19) 0.3845(9) 0.0134(7) Uani 1 1 d . . .
Y2 Y 0.49429(9) 0.38744(5) 0.8285(2) 0.0067(3) Uani 0.048(3) 1 d . . P
Ca3 Ca 0.61258(11) 0.18106(6) 0.1516(2) 0.0106(2) Uani 1 1 d . . .
O3 O 0.4360(4) 0.1424(2) 0.5742(9) 0.0109(7) Uani 1 1 d . . .
O005 O 0.3205(4) 0.2690(2) 0.7749(9) 0.0140(7) Uani 1 1 d . . .
O5 O 0.5536(6) 0.0000 0.1055(14) 0.0142(11) Uani 1 2 d S T P
O4 O 0.8140(4) 0.07424(19) 0.2489(8) 0.0115(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Ca Ca 0.2262 0.3064 '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'
La La -0.2871 2.4523 '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
O1 Y1 O1 104.58(19) . 1_554
O1 Y1 O5 175.12(19) . 3
O1 Y1 O5 80.30(17) 1_554 3
O1 Y1 O3 97.39(8) . 3
O1 Y1 O3 102.22(8) 1_554 3
O5 Y1 O3 81.39(8) 3 3
O1 Y1 O3 97.39(8) . 4
O1 Y1 O3 102.22(8) 1_554 4
O5 Y1 O3 81.39(8) 3 4
O3 Y1 O3 147.10(15) 3 4
O1 Y1 O5 79.06(17) . 3_556
O1 Y1 O5 176.36(18) 1_554 3_556
O5 Y1 O5 96.06(17) 3 3_556
O3 Y1 O5 77.10(8) 3 3_556
O3 Y1 O5 77.10(8) 4 3_556
O1 Y1 Y1 142.05(13) . 1_554
O1 Y1 Y1 37.46(12) 1_554 1_554
O5 Y1 Y1 42.83(12) 3 1_554
O3 Y1 Y1 93.08(8) 3 1_554
O3 Y1 Y1 93.08(8) 4 1_554
O5 Y1 Y1 138.90(11) 3_556 1_554
O1 Y1 La1 142.05(13) . 1_554
O1 Y1 La1 37.46(12) 1_554 1_554
O5 Y1 La1 42.83(12) 3 1_554
O3 Y1 La1 93.08(8) 3 1_554
O3 Y1 La1 93.08(8) 4 1_554
O5 Y1 La1 138.90(11) 3_556 1_554
Y1 Y1 La1 0.0 1_554 1_554
O1 Y1 Ca1 142.05(13) . 1_554
O1 Y1 Ca1 37.46(12) 1_554 1_554
O5 Y1 Ca1 42.83(12) 3 1_554
O3 Y1 Ca1 93.08(8) 3 1_554
O3 Y1 Ca1 93.08(8) 4 1_554
O5 Y1 Ca1 138.90(11) 3_556 1_554
Y1 Y1 Ca1 0.0 1_554 1_554
La1 Y1 Ca1 0.0 1_554 1_554
O1 Y1 Y1 37.95(13) . 1_556
O1 Y1 Y1 142.54(12) 1_554 1_556
O5 Y1 Y1 137.17(12) 3 1_556
O3 Y1 Y1 86.93(8) 3 1_556
O3 Y1 Y1 86.93(8) 4 1_556
O5 Y1 Y1 41.10(11) 3_556 1_556
Y1 Y1 Y1 180.0 1_554 1_556
La1 Y1 Y1 180.0 1_554 1_556
Ca1 Y1 Y1 180.0 1_554 1_556
O1 Y1 Ca1 37.95(13) . 1_556
O1 Y1 Ca1 142.54(12) 1_554 1_556
O5 Y1 Ca1 137.17(12) 3 1_556
O3 Y1 Ca1 86.93(8) 3 1_556
O3 Y1 Ca1 86.93(8) 4 1_556
O5 Y1 Ca1 41.10(11) 3_556 1_556
Y1 Y1 Ca1 180.0 1_554 1_556
La1 Y1 Ca1 180.0 1_554 1_556
Ca1 Y1 Ca1 180.0 1_554 1_556
Y1 Y1 Ca1 0.000(17) 1_556 1_556
O1 Y1 La1 37.95(13) . 1_556
O1 Y1 La1 142.54(12) 1_554 1_556
O5 Y1 La1 137.17(12) 3 1_556
O3 Y1 La1 86.93(8) 3 1_556
O3 Y1 La1 86.93(8) 4 1_556
O5 Y1 La1 41.10(11) 3_556 1_556
Y1 Y1 La1 180.0 1_554 1_556
La1 Y1 La1 180.0 1_554 1_556
Ca1 Y1 La1 180.0 1_554 1_556
Y1 Y1 La1 0.000(17) 1_556 1_556
Ca1 Y1 La1 0.000(17) 1_556 1_556
O2 B1 O005 118.4(4) . .
O2 B1 O3 120.5(4) . .
O005 B1 O3 121.1(4) . .
O2 B1 Ca3 63.0(2) . 4_455
O005 B1 Ca3 69.5(2) . 4_455
O3 B1 Ca3 141.4(3) . 4_455
O2 B1 Ca3 157.6(3) . 1_556
O005 B1 Ca3 73.3(2) . 1_556
O3 B1 Ca3 52.0(2) . 1_556
Ca3 B1 Ca3 137.8(2) 4_455 1_556
O2 B1 Y2 46.9(2) . 4_455
O005 B1 Y2 104.2(3) . 4_455
O3 B1 Y2 115.3(3) . 4_455
Ca3 B1 Y2 94.45(15) 4_455 4_455
Ca3 B1 Y2 113.66(15) 1_556 4_455
O2 B1 Ca2 46.9(2) . 4_455
O005 B1 Ca2 104.2(3) . 4_455
O3 B1 Ca2 115.3(3) . 4_455
Ca3 B1 Ca2 94.45(15) 4_455 4_455
Ca3 B1 Ca2 113.66(15) 1_556 4_455
Y2 B1 Ca2 0.0 4_455 4_455
O2 B1 La1 80.6(3) . 3_445
O005 B1 La1 153.4(3) . 3_445
O3 B1 La1 44.2(2) . 3_445
Ca3 B1 La1 136.82(19) 4_455 3_445
Ca3 B1 La1 82.89(13) 1_556 3_445
Y2 B1 La1 74.48(11) 4_455 3_445
Ca2 B1 La1 74.48(11) 4_455 3_445
O2 B1 Ca1 80.6(3) . 3_445
O005 B1 Ca1 153.4(3) . 3_445
O3 B1 Ca1 44.2(2) . 3_445
Ca3 B1 Ca1 136.82(19) 4_455 3_445
Ca3 B1 Ca1 82.89(13) 1_556 3_445
Y2 B1 Ca1 74.48(11) 4_455 3_445
Ca2 B1 Ca1 74.48(11) 4_455 3_445
La1 B1 Ca1 0.00(3) 3_445 3_445
Y1 O1 Ca1 104.6 . 1_556
Y1 O1 La1 104.6 . 1_556
Ca1 O1 La1 0.0 1_556 1_556
Y1 O1 Y1 104.59(19) . 1_556
Ca1 O1 Y1 0.0 1_556 1_556
La1 O1 Y1 0.0 1_556 1_556
Y1 O1 Y2 112.16(15) . 2_565
Ca1 O1 Y2 113.31(15) 1_556 2_565
La1 O1 Y2 113.31(15) 1_556 2_565
Y1 O1 Y2 113.31(15) 1_556 2_565
Y1 O1 Ca2 112.16(15) . 2_565
Ca1 O1 Ca2 113.31(15) 1_556 2_565
La1 O1 Ca2 113.31(15) 1_556 2_565
Y1 O1 Ca2 113.31(15) 1_556 2_565
Y2 O1 Ca2 0.0 2_565 2_565
Y1 O1 Ca2 112.16(15) . .
Ca1 O1 Ca2 113.31(15) 1_556 .
La1 O1 Ca2 113.31(15) 1_556 .
Y1 O1 Ca2 113.31(15) 1_556 .
Y2 O1 Ca2 101.6 2_565 .
Ca2 O1 Ca2 101.61(18) 2_565 .
O2 Ca2 O1 89.62(14) 4_556 .
O2 Ca2 O005 86.12(12) 4_556 .
O1 Ca2 O005 175.71(14) . .
O2 Ca2 O4 169.26(12) 4_556 4_455
O1 Ca2 O4 101.07(14) . 4_455
O005 Ca2 O4 83.18(11) . 4_455
O2 Ca2 O4 81.56(10) 4_556 4_456
O1 Ca2 O4 99.80(13) . 4_456
O005 Ca2 O4 80.11(11) . 4_456
O4 Ca2 O4 97.46(11) 4_455 4_456
O2 Ca2 O2 98.48(12) 4_556 4
O1 Ca2 O2 90.87(14) . 4
O005 Ca2 O2 89.24(11) . 4
O4 Ca2 O2 80.49(10) 4_455 4
O4 Ca2 O2 169.33(12) 4_456 4
O2 Ca2 B1 75.69(13) 4_556 4
O1 Ca2 B1 80.72(13) . 4
O005 Ca2 B1 97.68(13) . 4
O4 Ca2 B1 104.79(12) 4_455 4
O4 Ca2 B1 157.24(13) 4_456 4
O2 Ca2 B1 24.98(12) 4 4
O2 Ca2 Y2 41.32(8) 4_556 1_556
O1 Ca2 Y2 89.17(13) . 1_556
O005 Ca2 Y2 87.98(8) . 1_556
O4 Ca2 Y2 138.71(7) 4_455 1_556
O4 Ca2 Y2 41.25(7) 4_456 1_556
O2 Ca2 Y2 139.80(8) 4 1_556
B1 Ca2 Y2 116.35(10) 4 1_556
O2 Ca2 Ca2 41.32(8) 4_556 1_556
O1 Ca2 Ca2 89.17(13) . 1_556
O005 Ca2 Ca2 87.98(8) . 1_556
O4 Ca2 Ca2 138.71(7) 4_455 1_556
O4 Ca2 Ca2 41.25(7) 4_456 1_556
O2 Ca2 Ca2 139.80(8) 4 1_556
B1 Ca2 Ca2 116.35(10) 4 1_556
Y2 Ca2 Ca2 0.0 1_556 1_556
O2 Ca2 Y2 138.68(8) 4_556 1_554
O1 Ca2 Y2 90.83(13) . 1_554
O005 Ca2 Y2 92.03(8) . 1_554
O4 Ca2 Y2 41.29(7) 4_455 1_554
O4 Ca2 Y2 138.75(7) 4_456 1_554
O2 Ca2 Y2 40.20(8) 4 1_554
B1 Ca2 Y2 63.65(10) 4 1_554
Y2 Ca2 Y2 180.0 1_556 1_554
Ca2 Ca2 Y2 180.0 1_556 1_554
O2 Ca2 Ca2 138.68(8) 4_556 1_554
O1 Ca2 Ca2 90.83(13) . 1_554
O005 Ca2 Ca2 92.03(8) . 1_554
O4 Ca2 Ca2 41.29(7) 4_455 1_554
O4 Ca2 Ca2 138.75(7) 4_456 1_554
O2 Ca2 Ca2 40.20(8) 4 1_554
B1 Ca2 Ca2 63.65(10) 4 1_554
Y2 Ca2 Ca2 180.0 1_556 1_554
Ca2 Ca2 Ca2 180.0 1_556 1_554
Y2 Ca2 Ca2 0.0 1_554 1_554
O2 Ca2 Ca3 43.50(8) 4_556 1_556
O1 Ca2 Ca3 123.25(10) . 1_556
O005 Ca2 Ca3 52.80(8) . 1_556
O4 Ca2 Ca3 127.06(8) 4_455 1_556
O4 Ca2 Ca3 101.43(8) 4_456 1_556
O2 Ca2 Ca3 72.17(8) 4 1_556
B1 Ca2 Ca3 61.13(10) 4 1_556
Y2 Ca2 Ca3 74.404(19) 1_556 1_556
Ca2 Ca2 Ca3 74.404(19) 1_556 1_556
Y2 Ca2 Ca3 105.597(19) 1_554 1_556
Ca2 Ca2 Ca3 105.597(19) 1_554 1_556
O5 B2 O4 120.4(3) . .
O5 B2 O4 120.4(3) . 2
O4 B2 O4 119.1(6) . 2
O5 B2 Ca3 72.81(13) . 2
O4 B2 Ca3 166.7(4) . 2
O4 B2 Ca3 47.62(19) 2 2
B1 O2 Y2 144.2(3) . 4_454
B1 O2 Ca2 144.2(3) . 4_454
Y2 O2 Ca2 0.0 4_454 4_454
B1 O2 Y2 108.2(3) . 4_455
Y2 O2 Y2 98.48(12) 4_454 4_455
Ca2 O2 Y2 98.48(12) 4_454 4_455
B1 O2 Ca2 108.2(3) . 4_455
Y2 O2 Ca2 98.5 4_454 4_455
Ca2 O2 Ca2 98.48(12) 4_454 4_455
Y2 O2 Ca2 0.0 4_455 4_455
B1 O2 Ca3 87.4(3) . 4_455
Y2 O2 Ca3 96.39(12) 4_454 4_455
Ca2 O2 Ca3 96.39(12) 4_454 4_455
Y2 O2 Ca3 125.46(14) 4_455 4_455
Ca2 O2 Ca3 125.46(14) 4_455 4_455
O3 Ca3 O4 102.91(11) 1_554 .
O3 Ca3 O3 98.37(12) 1_554 .
O4 Ca3 O3 101.81(11) . .
O3 Ca3 O2 123.11(11) 1_554 4
O4 Ca3 O2 128.34(12) . 4
O3 Ca3 O2 93.98(10) . 4
O3 Ca3 O005 88.63(11) 1_554 4_554
O4 Ca3 O005 77.89(10) . 4_554
O3 Ca3 O005 172.85(11) . 4_554
O2 Ca3 O005 80.87(10) 4 4_554
O3 Ca3 O005 176.38(11) 1_554 4
O4 Ca3 O005 77.65(10) . 4
O3 Ca3 O005 84.97(11) . 4
O2 Ca3 O005 54.97(10) 4 4
O005 Ca3 O005 88.00(11) 4_554 4
O3 Ca3 B1 147.65(14) 1_554 4
O4 Ca3 B1 98.83(14) . 4
O3 Ca3 B1 100.29(12) . 4
O2 Ca3 B1 29.58(13) 4 4
O005 Ca3 B1 72.79(12) 4_554 4
O005 Ca3 B1 29.36(13) 4 4
O3 Ca3 O005 54.00(10) 1_554 1_554
O4 Ca3 O005 156.90(10) . 1_554
O3 Ca3 O005 83.03(10) . 1_554
O2 Ca3 O005 73.06(10) 4 1_554
O005 Ca3 O005 100.07(8) 4_554 1_554
O005 Ca3 O005 125.44(6) 4 1_554
B1 Ca3 O005 102.52(13) 4 1_554
O3 Ca3 B1 27.67(12) 1_554 1_554
O4 Ca3 B1 129.62(13) . 1_554
O3 Ca3 B1 85.06(12) . 1_554
O2 Ca3 B1 100.27(13) 4 1_554
O005 Ca3 B1 100.69(12) 4_554 1_554
O005 Ca3 B1 152.44(12) 4 1_554
B1 Ca3 B1 129.35(8) 4 1_554
O005 Ca3 B1 27.53(12) 1_554 1_554
O3 Ca3 O5 67.98(13) 1_554 .
O4 Ca3 O5 52.20(11) . .
O3 Ca3 O5 70.26(12) . .
O2 Ca3 O5 162.74(12) 4 .
O005 Ca3 O5 114.14(12) 4_554 .
O005 Ca3 O5 114.69(12) 4 .
B1 Ca3 O5 143.71(14) 4 .
O005 Ca3 O5 110.58(11) 1_554 .
B1 Ca3 O5 85.74(14) 1_554 .
O3 Ca3 Ca3 40.86(8) 1_554 1_554
O4 Ca3 Ca3 90.70(7) . 1_554
O3 Ca3 Ca3 139.23(8) . 1_554
O2 Ca3 Ca3 108.34(7) 4 1_554
O005 Ca3 Ca3 47.78(8) 4_554 1_554
O005 Ca3 Ca3 135.78(7) 4 1_554
B1 Ca3 Ca3 116.07(10) 4 1_554
O005 Ca3 Ca3 72.08(6) 1_554 1_554
B1 Ca3 Ca3 58.16(9) 1_554 1_554
O5 Ca3 Ca3 88.62(10) . 1_554
O3 Ca3 Ca3 139.14(8) 1_554 1_556
O4 Ca3 Ca3 89.31(7) . 1_556
O3 Ca3 Ca3 40.77(8) . 1_556
O2 Ca3 Ca3 71.66(7) 4 1_556
O005 Ca3 Ca3 132.22(8) 4_554 1_556
O005 Ca3 Ca3 44.22(7) 4 1_556
B1 Ca3 Ca3 63.93(10) 4 1_556
O005 Ca3 Ca3 107.92(6) 1_554 1_556
B1 Ca3 Ca3 121.84(9) 1_554 1_556
O5 Ca3 Ca3 91.38(10) . 1_556
Ca3 Ca3 Ca3 180.0 1_554 1_556
B1 O3 Ca3 100.4(3) . 1_556
B1 O3 Ca3 115.4(3) . .
Ca3 O3 Ca3 98.37(12) 1_556 .
B1 O3 Y1 112.0(3) . 3_445
Ca3 O3 Y1 117.46(13) 1_556 3_445
Ca3 O3 Y1 112.28(13) . 3_445
B1 O3 La1 112.0(3) . 3_445
Ca3 O3 La1 117.46(13) 1_556 3_445
Ca3 O3 La1 112.28(13) . 3_445
Y1 O3 La1 0.00(3) 3_445 3_445
B1 O3 Ca1 112.0(3) . 3_445
Ca3 O3 Ca1 117.46(13) 1_556 3_445
Ca3 O3 Ca1 112.28(13) . 3_445
Y1 O3 Ca1 0.00(3) 3_445 3_445
La1 O3 Ca1 0.00(3) 3_445 3_445
B1 O005 Ca2 138.7(3) . .
B1 O005 Ca3 122.0(3) . 4_456
Ca2 O005 Ca3 98.82(11) . 4_456
B1 O005 Ca3 81.1(2) . 4_455
Ca2 O005 Ca3 95.55(11) . 4_455
Ca3 O005 Ca3 88.00(11) 4_456 4_455
B1 O005 Ca3 79.2(3) . 1_556
Ca2 O005 Ca3 86.19(10) . 1_556
Ca3 O005 Ca3 119.66(12) 4_456 1_556
Ca3 O005 Ca3 151.78(12) 4_455 1_556
B2 O5 Ca1 130.3(4) . 3_445
B2 O5 La1 130.3(4) . 3_445
Ca1 O5 La1 0.00(2) 3_445 3_445
B2 O5 Y1 130.3(4) . 3_445
Ca1 O5 Y1 0.0 3_445 3_445
La1 O5 Y1 0.0 3_445 3_445
B2 O5 Ca1 133.6(4) . 3_444
Ca1 O5 Ca1 96.06(16) 3_445 3_444
La1 O5 Ca1 96.06(16) 3_445 3_444
Y1 O5 Ca1 96.06(16) 3_445 3_444
B2 O5 La1 133.6(4) . 3_444
Ca1 O5 La1 96.06(16) 3_445 3_444
La1 O5 La1 96.06(16) 3_445 3_444
Y1 O5 La1 96.06(16) 3_445 3_444
Ca1 O5 La1 0.000(12) 3_444 3_444
B2 O5 Y1 133.6(4) . 3_444
Ca1 O5 Y1 96.1 3_445 3_444
La1 O5 Y1 96.1 3_445 3_444
Y1 O5 Y1 96.06(16) 3_445 3_444
Ca1 O5 Y1 0.0 3_444 3_444
La1 O5 Y1 0.0 3_444 3_444
B2 O5 Ca3 80.80(9) . .
Ca1 O5 Ca3 95.19(9) 3_445 .
La1 O5 Ca3 95.19(9) 3_445 .
Y1 O5 Ca3 95.19(9) 3_445 .
Ca1 O5 Ca3 97.05(10) 3_444 .
La1 O5 Ca3 97.05(10) 3_444 .
Y1 O5 Ca3 97.05(10) 3_444 .
B2 O5 Ca3 80.80(9) . 2
Ca1 O5 Ca3 95.19(9) 3_445 2
La1 O5 Ca3 95.19(9) 3_445 2
Y1 O5 Ca3 95.19(9) 3_445 2
Ca1 O5 Ca3 97.05(10) 3_444 2
La1 O5 Ca3 97.05(10) 3_444 2
Y1 O5 Ca3 97.05(10) 3_444 2
Ca3 O5 Ca3 161.49(18) . 2
B2 O4 Ca3 106.6(3) . .
B2 O4 Y2 123.6(3) . 4
Ca3 O4 Y2 103.43(12) . 4
B2 O4 Ca2 123.6(3) . 4
Ca3 O4 Ca2 103.43(12) . 4
Y2 O4 Ca2 0.0 4 4
B2 O4 Ca2 120.6(3) . 4_554
Ca3 O4 Ca2 102.35(12) . 4_554
Y2 O4 Ca2 97.5 4 4_554
Ca2 O4 Ca2 97.46(11) 4 4_554
B2 O4 Y2 120.6(3) . 4_554
Ca3 O4 Y2 102.35(12) . 4_554
Y2 O4 Y2 97.46(11) 4 4_554
Ca2 O4 Y2 97.46(11) 4 4_554
Ca2 O4 Y2 0.00(4) 4_554 4_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O1 2.239(5) .
Y1 O1 2.264(5) 1_554
Y1 O5 2.355(5) 3
Y1 O3 2.390(3) 3
Y1 O3 2.390(3) 4
Y1 O5 2.436(5) 3_556
Y1 Y1 3.5623(4) 1_554
Y1 La1 3.5623(4) 1_554
Y1 Ca1 3.5623(4) 1_554
Y1 Y1 3.5623(4) 1_556
Y1 Ca1 3.5623(4) 1_556
Y1 La1 3.5623(4) 1_556
B1 O2 1.376(6) .
B1 O005 1.382(6) .
B1 O3 1.386(6) .
B1 Ca3 2.785(5) 4_455
B1 Ca3 2.936(5) 1_556
B1 Y2 3.097(5) 4_455
B1 Ca2 3.097(5) 4_455
B1 La1 3.180(5) 3_445
B1 Ca1 3.180(5) 3_445
O1 Ca1 2.264(5) 1_556
O1 La1 2.264(5) 1_556
O1 Y1 2.264(5) 1_556
O1 Y2 2.339(3) 2_565
O1 Ca2 2.339(3) 2_565
O1 Ca2 2.339(3) .
Ca2 O2 2.325(3) 4_556
Ca2 O005 2.358(3) .
Ca2 O4 2.369(3) 4_455
Ca2 O4 2.371(3) 4_456
Ca2 O2 2.378(3) 4
Ca2 B1 3.097(5) 4
Ca2 Y2 3.5623(4) 1_556
Ca2 Ca2 3.5623(4) 1_556
Ca2 Y2 3.5623(4) 1_554
Ca2 Ca2 3.5623(4) 1_554
Ca2 Ca3 3.5862(12) 1_556
B2 O5 1.375(8) .
B2 O4 1.386(5) .
B2 O4 1.386(5) 2
B2 Ca3 3.052(2) 2
O2 Y2 2.325(3) 4_454
O2 Ca2 2.325(3) 4_454
O2 Y2 2.378(3) 4_455
O2 Ca2 2.378(3) 4_455
O2 Ca3 2.484(3) 4_455
Ca3 O3 2.351(3) 1_554
Ca3 O4 2.353(3) .
Ca3 O3 2.356(3) .
Ca3 O2 2.484(3) 4
Ca3 O005 2.486(3) 4_554
Ca3 O005 2.640(3) 4
Ca3 B1 2.785(5) 4
Ca3 O005 2.863(3) 1_554
Ca3 B1 2.936(5) 1_554
Ca3 O5 2.9540(12) .
Ca3 Ca3 3.5623(4) 1_554
Ca3 Ca3 3.5623(4) 1_556
O3 Ca3 2.351(3) 1_556
O3 Y1 2.390(3) 3_445
O3 La1 2.390(3) 3_445
O3 Ca1 2.390(3) 3_445
O005 Ca3 2.486(3) 4_456
O005 Ca3 2.640(3) 4_455
O005 Ca3 2.863(3) 1_556
O5 Ca1 2.355(5) 3_445
O5 La1 2.355(5) 3_445
O5 Y1 2.355(5) 3_445
O5 Ca1 2.436(5) 3_444
O5 La1 2.436(5) 3_444
O5 Y1 2.436(5) 3_444
O5 Ca3 2.9541(12) 2
O4 Y2 2.369(3) 4
O4 Ca2 2.369(3) 4
O4 Ca2 2.371(3) 4_554
O4 Y2 2.371(3) 4_554
