#------------------------------------------------------------------------------
#$Date: 2021-05-17 12:44:36 +0300 (Mon, 17 May 2021) $
#$Revision: 265281 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/26/1562616.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_1562616
loop_
_publ_author_name
'Zibrov, Igor P.'
'Filonenko, Vladimir P.'
'Zakharov, Nikolai D.'
'Werner, Peter'
'Drobot, Dmitrii V.'
'Nikishina, Elena E.'
'Lebedeva, Elena N.'
_publ_section_title
;
 New high pressure rare earth tantalates RExTa2O5+1.5x (RE=La, Eu, Yb)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              240
_journal_page_last               246
_journal_paper_doi               10.1016/j.jssc.2013.03.057
_journal_volume                  203
_journal_year                    2013
_chemical_formula_structural     'LA0.075 TA2 O5.113'
_chemical_formula_sum            'La0.11 O8 Ta3'
_chemical_formula_weight         686.53
_chemical_name_common            'Lanthanum Tantalate'
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.50988(19)
_cell_length_b                   7.26785(12)
_cell_length_c                   6.97650(9)
_cell_measurement_temperature    298(2)
_cell_volume                     532.895(15)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_detector                 'imaging plate'
_diffrn_measurement_device_type  'Imaging Plate Guinier Camera 670 (Huber)'
_diffrn_radiation_monochromator  'Primary, curved Ge (111)'
_diffrn_radiation_polarisn_ratio 0.8
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_correction_T_max  0.99985
_exptl_absorpt_correction_T_min  0.99985
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.57472E-04
Correction is not refined.
;
_exptl_crystal_density_diffrn    8.557
_exptl_crystal_density_method    'not measured'
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  grey
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        100.495
_pd_meas_2theta_range_min        10.0
_pd_meas_number_of_points        18100
_pd_meas_scan_method             fixed
_pd_phase_name                   'from C:/GSAS/MyWork/TALA944VAC.EXP'
_pd_prep_cool_rate               20
_pd_prep_pressure                0.1
_pd_prep_temperature             723
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        100.50718
_pd_proc_2theta_range_min        10.01218
_pd_proc_info_datetime           2013-03-02T13:16:34
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 35 terms.
 Shifted Chebyshev function of 1st kind
      1:    639.357     2:   -184.136     3:    81.2415     4:    2.94799    
      5:   -22.0872     6:   0.274971     7:    6.94424     8:   -34.4907    
      9:    24.6176    10:    4.15615    11:   -32.2887    12:    5.72389    
     13:    7.25219    14:   -7.40857    15:    4.41096    16:    5.18894    
     17:   -11.1905    18:    1.33826    19:    6.64748    20:   -17.5003    
     21:    17.0763    22:   -4.92276    23:   -6.17408    24:    7.89958    
     25:   -7.52531    26:    1.58134    27:    9.86969    28:   -12.3474    
     29:   7.887280E-0230:    11.5461    31:   -7.69180    32:   -10.8214    
     33:    17.4293    34:   -9.50192    35:    10.1742    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =    0.000 #2(GV)   =  248.568 #3(GW)   =  -64.562
 #4(LX)   =   10.741 #5(LY)   =    0.000 #6(trns) =   -0.628
 #7(asym) =   9.2499 #8(shft) =  -0.9144 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=    -2.94 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0655
_pd_proc_ls_prof_wR_expected     0.0346
_pd_proc_ls_prof_wR_factor       0.0933
_pd_proc_number_of_points        18100
_pd_spec_mounting                'powder on Mylar film'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              8
_pd_spec_size_equat              0.1
_refine_ls_goodness_of_fit_all   2.70
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.09168
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            La0075Ta2O5113.cif
_cod_data_source_block           LA0.075TA2O5.113_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (265 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (97 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        532.895(11)
_cod_database_code               1562616
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x+1/2,-y+1/2,+z
4 -x,-y,+z
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z
-3 -x+1/2,+y+1/2,-z
-4 +x,+y,-z
101 +x+1/2,+y+1/2,+z+1/2
102 -x,+y,+z+1/2
103 +x,-y,+z+1/2
104 -x+1/2,-y+1/2,+z+1/2
-101 -x+1/2,-y+1/2,-z+1/2
-102 +x,-y,-z+1/2
-103 -x,+y,-z+1/2
-104 +x+1/2,+y+1/2,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ta Ta1 0.23569(14) 0.23979(34) 0.0 1.0 Uiso 0.0290(5) 8
Ta Ta2 0.0 0.0 0.25 1.0 Uiso 0.0139(6) 4
O O1 0.1411(7) 0.1825(11) 0.2908(13) 1.0 Uiso 0.025 16
O O2 0.1718(11) 0.4618(24) 0.0 1.0 Uiso 0.025 8
O O3 0.0544(12) 0.1197(16) 0.0 1.0 Uiso 0.025 8
La La 0.0 0.5 0.25 0.113 Uiso 0.037 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ta 12.0 0.000 0.000 29.2024 1.77333 15.2293 9.37046 14.5135 0.29598 4.76492
63.3644 9.24354 International_Tables_Vol_C
O 32.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
La 0.452 0.000 0.000 20.5780 2.94817 19.5990 0.24448 11.3727 18.7726 3.28719
133.124 2.14678 International_Tables_Vol_C
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ta1 O1 124.0(4) 1_555 . -4_555 n
O1 Ta1 O1 163.91(30) 1_555 . 104_554 n
O1 Ta1 O1 72.06(30) 1_555 . -101_665 n
O1 Ta1 O2 90.06(28) 1_555 . 1_555 n
O1 Ta1 O2 91.40(23) 1_555 . 2_545 n
O1 Ta1 O3 62.03(21) 1_555 . 1_555 n
O1 Ta1 O1 72.06(30) -4_555 . 104_554 n
O1 Ta1 O1 163.91(30) -4_555 . -101_665 n
O1 Ta1 O2 90.06(28) -4_555 . 1_555 n
O1 Ta1 O2 91.40(23) -4_555 . 2_545 n
O1 Ta1 O3 62.03(21) -4_555 . 1_555 n
O1 Ta1 O1 91.8(4) 104_554 . -101_665 n
O1 Ta1 O2 89.32(33) 104_554 . 1_555 n
O1 Ta1 O2 88.51(28) 104_554 . 2_545 n
O1 Ta1 O3 134.07(22) 104_554 . 1_555 n
O1 Ta1 O2 89.32(33) -101_665 . 1_555 n
O1 Ta1 O2 88.51(28) -101_665 . 2_545 n
O1 Ta1 O3 134.07(22) -101_444 . 1_555 n
O2 Ta1 O2 176.9(5) 1_555 . 2_545 n
O2 Ta1 O3 92.0(5) 1_555 . 1_555 n
O2 Ta1 O3 91.1(5) 2_545 . 1_555 n
O1 Ta2 O1 163.7(5) 1_555 . 4_555 n
O1 Ta2 O1 84.9(5) 1_555 . -102_665 n
O1 Ta2 O1 97.4(5) 1_555 . -103_665 n
O1 Ta2 O3 68.3(4) 1_555 . 1_555 n
O1 Ta2 O3 127.7(4) 1_555 . 4_555 n
O1 Ta2 O3 78.7(4) 1_555 . 102_334 n
O1 Ta2 O3 87.3(4) 1_555 . 103_334 n
O1 Ta2 O1 97.4(5) 4_555 . -102_665 n
O1 Ta2 O1 84.9(5) 4_555 . -103_665 n
O1 Ta2 O3 127.7(4) 4_555 . 1_555 n
O1 Ta2 O3 68.3(4) 4_555 . 4_555 n
O1 Ta2 O3 87.3(4) 4_555 . 102_334 n
O1 Ta2 O3 78.7(4) 4_555 . 103_334 n
O1 Ta2 O1 163.7(5) -102_665 . -103_665 n
O1 Ta2 O3 87.3(4) -102_444 . 1_555 n
O1 Ta2 O3 78.7(4) -102_444 . 4_555 n
O1 Ta2 O3 127.7(4) -102_444 . 102_334 n
O1 Ta2 O3 68.3(4) -102_444 . 103_334 n
O1 Ta2 O3 78.7(4) -103_444 . 1_555 n
O1 Ta2 O3 87.3(4) -103_444 . 4_555 n
O1 Ta2 O3 68.3(4) -103_444 . 102_334 n
O1 Ta2 O3 127.7(4) -103_444 . 103_334 n
O3 Ta2 O3 61.7(5) 1_555 . 4_555 n
O3 Ta2 O3 129.3(6) 1_555 . 102_334 n
O3 Ta2 O3 147.3(7) 1_555 . 103_334 n
O3 Ta2 O3 147.3(7) 4_555 . 102_334 n
O3 Ta2 O3 129.3(6) 4_555 . 103_334 n
O3 Ta2 O3 61.7(5) 102_334 . 103_334 n
Ta1 O1 Ta1 107.94(30) 1_555 . 104_555 n
Ta1 O1 Ta2 108.3(4) 1_555 . 1_555 n
Ta1 O1 O1 152.01(21) 1_555 . -4_556 n
Ta1 O1 O1 49.15(30) 1_555 . -101_665 n
Ta1 O1 O1 89.5(4) 1_555 . -102_665 n
Ta1 O1 O2 37.24(28) 1_555 . 1_555 n
Ta1 O1 O2 103.17(29) 1_555 . 103_565 n
Ta1 O1 O2 103.62(31) 1_555 . 104_555 n
Ta1 O1 O3 54.61(34) 1_555 . 1_555 n
Ta1 O1 O3 152.0(4) 1_555 . 102_334 n
Ta1 O1 O3 138.2(4) 1_555 . 103_334 n
Ta1 O1 La 89.42(26) 1_555 . 1_555 n
Ta1 O1 Ta2 139.1(4) 104_555 . 1_555 n
Ta1 O1 O1 44.08(22) 104_555 . -4_556 n
Ta1 O1 O1 58.79(33) 104_555 . -101_665 n
Ta1 O1 O1 115.0(4) 104_555 . -102_665 n
Ta1 O1 O2 103.76(33) 104_555 . 1_555 n
Ta1 O1 O2 48.64(26) 104_555 . 103_565 n
Ta1 O1 O2 41.0(4) 104_555 . 104_555 n
Ta1 O1 O3 162.5(5) 104_555 . 1_555 n
Ta1 O1 O3 98.7(4) 104_555 . 102_334 n
Ta1 O1 O3 92.9(4) 104_555 . 103_334 n
Ta1 O1 La 100.61(35) 104_555 . 1_555 n
Ta2 O1 O1 98.14(26) 1_555 . -4_556 n
Ta2 O1 O1 152.0(7) 1_555 . -101_665 n
Ta2 O1 O1 47.55(24) 1_555 . -102_665 n
Ta2 O1 O2 116.6(4) 1_555 . 1_555 n
Ta2 O1 O2 136.1(4) 1_555 . 103_565 n
Ta2 O1 O2 111.2(5) 1_555 . 104_555 n
Ta2 O1 O3 56.29(34) 1_555 . 1_555 n
Ta2 O1 O3 51.05(25) 1_555 . 102_334 n
Ta2 O1 O3 46.66(25) 1_555 . 103_334 n
Ta2 O1 La 98.11(28) 1_555 . 1_555 n
O1 O1 O1 102.9(4) -4_556 . -101_665 n
O1 O1 O1 102.1(4) -4_556 . -102_665 n
O1 O1 O2 134.62(33) -4_556 . 1_555 n
O1 O1 O2 60.74(23) -4_556 . 103_565 n
O1 O1 O2 56.78(23) -4_556 . 104_555 n
O1 O1 O3 153.35(33) -4_556 . 1_555 n
O1 O1 O3 55.26(25) -4_556 . 102_334 n
O1 O1 O3 58.45(23) -4_556 . 103_334 n
O1 O1 La 95.92(20) -4_556 . 1_555 n
O1 O1 O1 109.2(4) -101_665 . -102_665 n
O1 O1 O2 58.23(33) -101_665 . 1_555 n
O1 O1 O2 71.3(4) -101_665 . 103_565 n
O1 O1 O2 67.2(4) -101_665 . 104_555 n
O1 O1 O3 103.7(6) -101_444 . 1_555 n
O1 O1 O3 156.1(7) -101_444 . 102_334 n
O1 O1 O3 135.3(5) -101_444 . 103_334 n
O1 O1 La 97.9(4) -101_444 . 1_555 n
O1 O1 O2 122.7(6) -102_665 . 1_555 n
O1 O1 O2 161.6(5) -102_665 . 103_565 n
O1 O1 O2 74.3(4) -102_665 . 104_555 n
O1 O1 O3 67.4(5) -102_444 . 1_555 n
O1 O1 O3 86.9(4) -102_444 . 102_334 n
O1 O1 O3 48.70(28) -102_444 . 103_334 n
O1 O1 La 142.81(31) -102_444 . 1_555 n
O2 O1 O2 73.90(20) 1_555 . 103_565 n
O2 O1 O2 125.4(4) 1_555 . 104_555 n
O2 O1 O3 63.8(4) 1_555 . 1_555 n
O2 O1 O3 128.0(5) 1_555 . 102_334 n
O2 O1 O3 163.2(4) 1_555 . 103_334 n
O2 O1 La 53.08(32) 1_555 . 1_555 n
O2 O1 O2 89.61(34) 103_565 . 104_555 n
O2 O1 O3 130.8(5) 103_344 . 1_555 n
O2 O1 O3 87.8(5) 103_344 . 102_334 n
O2 O1 O3 117.5(4) 103_344 . 103_334 n
O2 O1 La 51.98(26) 103_344 . 1_555 n
O2 O1 O3 135.0(5) 104_555 . 1_555 n
O2 O1 O3 102.1(4) 104_555 . 102_334 n
O2 O1 O3 69.2(4) 104_555 . 103_334 n
O2 O1 La 141.5(5) 104_555 . 1_555 n
O3 O1 O3 98.73(32) 1_555 . 102_334 n
O3 O1 O3 100.3(4) 1_555 . 103_334 n
O3 O1 La 82.0(4) 1_555 . 1_555 n
O3 O1 O3 45.6(4) 102_334 . 103_334 n
O3 O1 La 77.08(33) 102_334 . 1_555 n
O3 O1 La 122.5(4) 103_334 . 1_555 n
Ta1 O2 Ta1 131.7(6) 1_555 . 2_555 n
Ta1 O2 O1 52.7(4) 1_555 . 1_555 n
Ta1 O2 O1 52.7(4) 1_555 . -4_555 n
Ta1 O2 O1 147.22(29) 1_555 . 103_564 n
Ta1 O2 O1 49.68(29) 1_555 . 104_554 n
Ta1 O2 O1 49.68(29) 1_555 . -101_665 n
Ta1 O2 O1 147.22(29) 1_555 . -102_675 n
Ta1 O2 O3 49.0(5) 1_555 . 1_555 n
Ta1 O2 La 112.1(6) 1_555 . 1_555 n
Ta1 O2 La 112.1(6) 1_555 . -1_565 n
Ta1 O2 O1 132.99(28) 2_555 . 1_555 n
Ta1 O2 O1 132.99(28) 2_555 . -4_555 n
Ta1 O2 O1 42.85(30) 2_555 . 103_564 n
Ta1 O2 O1 92.0(4) 2_555 . 104_554 n
Ta1 O2 O1 92.0(4) 2_555 . -101_665 n
Ta1 O2 O1 42.85(30) 2_555 . -102_675 n
Ta1 O2 O3 179.324(8) 2_555 . 1_555 n
Ta1 O2 La 102.2(5) 2_555 . 1_555 n
Ta1 O2 La 102.2(5) 2_555 . -1_565 n
O1 O2 O1 89.2(7) 1_555 . -4_555 n
O1 O2 O1 160.0(6) 1_555 . 103_564 n
O1 O2 O1 101.0(5) 1_555 . 104_554 n
O1 O2 O1 54.6(4) 1_555 . -101_665 n
O1 O2 O1 104.67(25) 1_555 . -102_675 n
O1 O2 O3 47.20(32) 1_555 . 1_555 n
O1 O2 La 60.81(24) 1_555 . 1_555 n
O1 O2 La 118.8(5) 1_555 . -1_565 n
O1 O2 O1 104.67(25) -4_555 . 103_564 n
O1 O2 O1 54.6(4) -4_555 . 104_554 n
O1 O2 O1 101.0(5) -4_555 . -101_665 n
O1 O2 O1 160.0(6) -4_555 . -102_675 n
O1 O2 O3 47.20(32) -4_555 . 1_555 n
O1 O2 La 118.8(5) -4_555 . 1_555 n
O1 O2 La 60.81(24) -4_555 . -1_565 n
O1 O2 O1 98.8(4) 103_564 . 104_554 n
O1 O2 O1 133.5(5) 103_564 . -101_665 n
O1 O2 O1 58.5(5) 103_564 . -102_675 n
O1 O2 O3 136.7(4) 103_343 . 1_555 n
O1 O2 La 99.5(5) 103_343 . 1_555 n
O1 O2 La 59.34(33) 103_343 . -1_565 n
O1 O2 O1 66.4(5) 104_554 . -101_665 n
O1 O2 O1 133.5(5) 104_554 . -102_675 n
O1 O2 O3 88.6(5) 104_554 . 1_555 n
O1 O2 La 161.7(7) 104_554 . 1_555 n
O1 O2 La 101.11(25) 104_554 . -1_565 n
O1 O2 O1 98.8(4) -101_665 . -102_675 n
O1 O2 O3 88.6(5) -101_444 . 1_555 n
O1 O2 La 101.11(25) -101_444 . 1_555 n
O1 O2 La 161.7(7) -101_444 . -1_565 n
O1 O2 O3 136.7(4) -102_454 . 1_555 n
O1 O2 La 59.34(33) -102_454 . 1_555 n
O1 O2 La 99.5(5) -102_454 . -1_565 n
O3 O2 La 77.3(4) 1_555 . 1_555 n
O3 O2 La 77.3(4) 1_555 . -1_565 n
La O2 La 87.4(4) 1_555 . -1_565 n
Ta1 O3 Ta2 115.8(4) 1_555 . 1_555 n
Ta1 O3 Ta2 115.8(4) 1_555 . -1_555 n
Ta1 O3 O1 63.37(33) 1_555 . 1_555 n
Ta1 O3 O1 63.37(33) 1_555 . -4_555 n
Ta1 O3 O1 130.9(4) 1_555 . 102_554 n
Ta1 O3 O1 91.8(5) 1_555 . 103_554 n
Ta1 O3 O1 91.8(5) 1_555 . -102_665 n
Ta1 O3 O1 130.9(4) 1_555 . -103_665 n
Ta1 O3 O2 39.01(35) 1_555 . 1_555 n
Ta1 O3 O3 147.9(10) 1_555 . 4_555 n
Ta2 O3 Ta2 118.3(5) 1_555 . -1_555 n
Ta2 O3 O1 55.37(18) 1_555 . 1_555 n
Ta2 O3 O1 165.1(7) 1_555 . -4_555 n
Ta2 O3 O1 109.9(5) 1_555 . 102_554 n
Ta2 O3 O1 101.8(5) 1_555 . 103_554 n
Ta2 O3 O1 46.01(26) 1_555 . -102_665 n
Ta2 O3 O1 50.28(29) 1_555 . -103_665 n
Ta2 O3 O2 120.59(26) 1_555 . 1_555 n
Ta2 O3 O3 59.16(26) 1_555 . 4_555 n
Ta2 O3 O1 165.1(7) -1_555 . 1_555 n
Ta2 O3 O1 55.37(18) -1_555 . -4_555 n
Ta2 O3 O1 50.28(29) -1_555 . 102_554 n
Ta2 O3 O1 46.01(26) -1_555 . 103_554 n
Ta2 O3 O1 101.8(5) -1_555 . -102_665 n
Ta2 O3 O1 109.9(5) -1_555 . -103_665 n
Ta2 O3 O2 120.59(26) -1_555 . 1_555 n
Ta2 O3 O3 59.16(26) -1_555 . 4_555 n
O1 O3 O1 126.7(7) 1_555 . -4_555 n
O1 O3 O1 142.7(6) 1_555 . 102_554 n
O1 O3 O1 119.7(6) 1_555 . 103_554 n
O1 O3 O1 63.9(4) 1_555 . -102_665 n
O1 O3 O1 77.10(34) 1_555 . -103_665 n
O1 O3 O2 69.0(4) 1_555 . 1_555 n
O1 O3 O3 112.8(4) 1_555 . 4_555 n
O1 O3 O1 77.10(34) -4_555 . 102_554 n
O1 O3 O1 63.9(4) -4_555 . 103_554 n
O1 O3 O1 119.7(6) -4_555 . -102_665 n
O1 O3 O1 142.7(6) -4_555 . -103_665 n
O1 O3 O2 69.0(4) -4_555 . 1_555 n
O1 O3 O3 112.8(4) -4_555 . 4_555 n
O1 O3 O1 96.0(4) 102_554 . 103_554 n
O1 O3 O1 134.4(4) 102_554 . -102_665 n
O1 O3 O1 69.5(5) 102_554 . -103_665 n
O1 O3 O2 101.4(4) 102_554 . 1_555 n
O1 O3 O3 73.0(6) 102_333 . 4_555 n
O1 O3 O1 63.1(5) 103_554 . -102_665 n
O1 O3 O1 134.4(4) 103_554 . -103_665 n
O1 O3 O2 124.1(4) 103_554 . 1_555 n
O1 O3 O3 61.4(5) 103_333 . 4_555 n
O1 O3 O1 96.0(4) -102_665 . -103_665 n
O1 O3 O2 124.1(4) -102_665 . 1_555 n
O1 O3 O3 61.4(5) -102_444 . 4_555 n
O1 O3 O2 101.4(4) -103_665 . 1_555 n
O1 O3 O3 73.0(6) -103_444 . 4_555 n
O2 O3 O3 173.1(10) 1_555 . 4_555 n
O1 La O1 168.2(4) 1_555 . 4_565 n
O1 La O1 114.96(29) 1_555 . -102_675 n
O1 La O1 66.38(31) 1_555 . -103_665 n
O1 La O2 66.1(4) 1_555 . 1_555 n
O1 La O2 123.2(4) 1_555 . 4_565 n
O1 La O2 102.8(4) 1_555 . 102_555 n
O1 La O2 68.7(4) 1_555 . 103_565 n
O1 La O1 66.38(31) 4_565 . -102_675 n
O1 La O1 114.96(29) 4_565 . -103_665 n
O1 La O2 123.2(4) 4_565 . 1_555 n
O1 La O2 66.1(4) 4_565 . 4_565 n
O1 La O2 68.7(4) 4_565 . 102_555 n
O1 La O2 102.8(4) 4_565 . 103_565 n
O1 La O1 168.2(4) -102_675 . -103_665 n
O1 La O2 68.7(4) -102_675 . 1_555 n
O1 La O2 102.8(4) -102_675 . 4_565 n
O1 La O2 123.2(4) -102_675 . 102_555 n
O1 La O2 66.1(4) -102_675 . 103_565 n
O1 La O2 102.8(4) -103_665 . 1_555 n
O1 La O2 68.7(4) -103_665 . 4_565 n
O1 La O2 66.1(4) -103_665 . 102_555 n
O1 La O2 123.2(4) -103_665 . 103_565 n
O2 La O2 92.6(4) 1_555 . 4_565 n
O2 La O2 167.4(8) 1_555 . 102_555 n
O2 La O2 88.7(4) 1_555 . 103_565 n
O2 La O2 88.7(4) 4_565 . 102_555 n
O2 La O2 167.4(8) 4_565 . 103_565 n
O2 La O2 92.6(4) 102_555 . 103_565 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta1 Ta1 3.50435(35) . 104_554 n
Ta1 Ta1 3.50435(35) . 104_555 n
Ta1 Ta2 3.4950(17) . 1_555 n
Ta1 Ta2 3.4950(17) . -1_555 n
Ta1 O1 2.297(9) . 1_555 n
Ta1 O1 2.297(9) . -4_555 n
Ta1 O1 3.541(8) . 103_554 n
Ta1 O1 2.032(9) . 104_554 n
Ta1 O1 2.032(9) . -101_444 n
Ta1 O1 3.541(8) . -102_444 n
Ta1 O2 1.748(17) . 1_555 n
Ta1 O2 2.242(16) . 2_545 n
Ta1 O3 2.095(11) . 1_555 n
Ta1 O3 3.534(13) . 2_555 n
Ta1 O3 3.502(13) . 3_555 n
Ta1 La 3.5713(16) . 1_555 n
Ta1 La 3.5713(16) . -1_565 n
Ta2 Ta1 3.4950(17) . 1_555 n
Ta2 Ta1 3.4950(17) . 4_555 n
Ta2 Ta1 3.4950(17) . 102_555 n
Ta2 Ta1 3.4950(17) . 103_555 n
Ta2 Ta2 3.48825(5) . -1_555 n
Ta2 Ta2 3.48825(5) . -1_556 n
Ta2 O1 2.009(8) . 1_555 n
Ta2 O1 2.009(8) . 4_555 n
Ta2 O1 2.009(8) . -102_444 n
Ta2 O1 2.009(8) . -103_444 n
Ta2 O3 2.031(5) . 1_555 n
Ta2 O3 2.031(5) . 4_555 n
Ta2 O3 2.031(5) . 102_555 n
Ta2 O3 2.031(5) . 103_555 n
O1 Ta1 2.297(9) . 1_555 n
O1 Ta1 3.541(8) . 103_555 n
O1 Ta1 2.032(9) . 104_555 n
O1 Ta2 2.009(8) . 1_555 n
O1 O1 2.919(19) . -4_556 n
O1 O1 2.556(14) . -101_444 n
O1 O1 2.713(17) . -102_444 n
O1 O1 3.019(15) . -103_444 n
O1 O2 2.888(15) . 1_555 n
O1 O2 3.249(14) . 2_545 n
O1 O2 2.986(16) . 103_565 n
O1 O2 2.665(13) . 104_555 n
O1 O3 2.270(11) . 1_555 n
O1 O3 2.561(12) . 102_555 n
O1 O3 2.790(12) . 103_555 n
O1 La 2.758(8) . 1_555 n
O2 Ta1 1.748(17) . 1_555 n
O2 Ta1 2.242(16) . 2_555 n
O2 O1 2.888(15) . 1_555 n
O2 O1 3.249(14) . 2_555 n
O2 O1 3.249(14) . -3_555 n
O2 O1 2.888(15) . -4_555 n
O2 O1 2.986(16) . 103_564 n
O2 O1 2.665(13) . 104_554 n
O2 O1 2.665(13) . -101_444 n
O2 O1 2.986(16) . -102_454 n
O2 O2 3.532(6) . 103_564 n
O2 O2 3.532(6) . 103_565 n
O2 O3 2.775(18) . 1_555 n
O2 O3 3.098(18) . 2_555 n
O2 La 2.526(8) . 1_555 n
O2 La 2.526(8) . -1_565 n
O3 Ta1 2.095(11) . 1_555 n
O3 Ta1 3.534(13) . 2_545 n
O3 Ta1 3.502(13) . 3_455 n
O3 Ta2 2.031(5) . 1_555 n
O3 Ta2 2.031(5) . -1_555 n
O3 O1 2.270(11) . 1_555 n
O3 O1 2.270(11) . -4_555 n
O3 O1 2.561(12) . 102_554 n
O3 O1 2.790(12) . 103_554 n
O3 O1 2.790(12) . -102_444 n
O3 O1 2.561(12) . -103_444 n
O3 O2 2.775(18) . 1_555 n
O3 O2 3.098(18) . 2_545 n
O3 O3 2.083(21) . 4_555 n
O3 La 3.318(10) . 1_555 n
O3 La 3.318(10) . -1_565 n
La Ta1 3.5713(16) . 1_555 n
La Ta1 3.5713(16) . 4_565 n
La Ta1 3.5713(16) . 102_555 n
La Ta1 3.5713(16) . 103_565 n
La O1 2.758(8) . 1_555 n
La O1 2.758(8) . 4_565 n
La O1 2.758(8) . -102_454 n
La O1 2.758(8) . -103_444 n
La O2 2.526(8) . 1_555 n
La O2 2.526(8) . 4_565 n
La O2 2.526(8) . 102_555 n
La O2 2.526(8) . 103_565 n
La O3 3.318(10) . 1_555 n
La O3 3.318(10) . 4_565 n
La O3 3.318(10) . 102_555 n
La O3 3.318(10) . 103_565 n
La La 3.48825(5) . -1_565 n
La La 3.48825(5) . -1_566 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
861.0 0.001161 978.61353 978.61658
888.0 0.001126 972.90356 972.90631
862.0 0.001160 967.38800 967.39075
861.0 0.001161 962.06274 962.06512
858.0 0.001166 956.92316 956.92535
895.0 0.001117 951.96619 951.96808
907.0 0.001103 947.18524 947.18713
968.0 0.001033 942.57782 942.57941
971.0 0.001030 938.13977 938.14124
942.0 0.001062 933.86670 933.86792
957.0 0.001045 929.75519 929.75616
919.0 0.001088 925.80084 925.80170
951.0 0.001052 922.00067 922.00153
898.0 0.001114 918.35083 918.35162
934.0 0.001071 914.84705 914.84753
921.0 0.001086 911.48560 911.48621
922.0 0.001085 908.26398 908.26398
910.0 0.001099 905.17810 905.17798
908.0 0.001101 902.22418 902.22412
912.0 0.001096 899.39960 899.39948
882.0 0.001134 896.70093 896.70062
863.0 0.001159 894.12549 894.12488
823.0 0.001215 891.66895 891.66833
833.0 0.001200 889.32843 889.32788
834.0 0.001199 887.10150 887.10077
833.0 0.001200 884.98474 884.98389
828.0 0.001208 882.97559 882.97449
914.0 0.001094 881.07062 881.06952
897.0 0.001115 879.26740 879.26642
868.0 0.001152 877.56329 877.56171
910.0 0.001099 875.95532 875.95380
920.0 0.001087 874.44049 874.43921
948.0 0.001055 873.01678 873.01520
927.0 0.001079 871.68109 871.67950
920.0 0.001087 870.43140 870.42950
895.0 0.001117 869.26434 869.26300
929.0 0.001076 868.17889 868.17694
917.0 0.001091 867.17145 867.16980
968.0 0.001033 866.24017 866.23846
922.0 0.001085 865.38263 865.38062
921.0 0.001086 864.59662 864.59479
895.0 0.001117 863.87994 863.87793
876.0 0.001142 863.23047 863.22845
917.0 0.001091 862.64581 862.64368
894.0 0.001119 862.12445 862.12250
886.0 0.001129 861.66388 861.66180
904.0 0.001106 861.26227 861.26019
879.0 0.001138 860.91760 860.91534
911.0 0.001098 860.62793 860.62573
858.0 0.001166 860.39142 860.38916
855.0 0.001170 860.20630 860.20410
875.0 0.001143 860.07056 860.06854
914.0 0.001094 859.98303 859.98065
901.0 0.001110 859.94098 859.93878
867.0 0.001153 859.94348 859.94135
877.0 0.001140 859.98877 859.98639
881.0 0.001135 860.07520 860.07281
876.0 0.001142 860.20081 860.19849
879.0 0.001138 860.36438 860.36230
878.0 0.001139 860.56458 860.56226
871.0 0.001148 860.79956 860.79712
884.0 0.001131 861.06812 861.06580
844.0 0.001185 861.36847 861.36627
868.0 0.001152 861.69983 861.69763
861.0 0.001161 862.06024 862.05804
861.0 0.001161 862.44873 862.44647
853.0 0.001172 862.86383 862.86194
921.0 0.001086 863.30450 863.30231
935.0 0.001070 863.76910 863.76703
896.0 0.001116 864.25708 864.25488
896.0 0.001116 864.76636 864.76428
904.0 0.001106 865.29663 865.29407
907.0 0.001103 865.84607 865.84381
908.0 0.001101 866.41406 866.41199
872.0 0.001147 866.99957 866.99750
872.0 0.001147 867.60089 867.59900
899.0 0.001112 868.21790 868.21582
875.0 0.001143 868.84918 868.84711
877.0 0.001140 869.49365 869.49139
905.0 0.001105 870.15033 870.14838
890.0 0.001124 870.81836 870.81641
882.0 0.001134 871.49701 871.49512
886.0 0.001129 872.18567 872.18378
893.0 0.001120 872.88275 872.88086
898.0 0.001114 873.58777 873.58612
959.0 0.001043 874.30011 874.29834
897.0 0.001115 875.01862 875.01691
914.0 0.001094 875.74298 875.74115
885.0 0.001130 876.47192 876.47021
865.0 0.001156 877.20544 877.20343
883.0 0.001133 877.94196 877.94025
854.0 0.001171 878.68152 878.67987
853.0 0.001172 879.42303 879.42108
895.0 0.001117 880.16595 880.16425
854.0 0.001171 880.90961 880.90790
853.0 0.001172 881.65356 881.65222
858.0 0.001166 882.39703 882.39551
924.0 0.001082 883.13983 883.13806
888.0 0.001126 883.88080 883.87921
878.0 0.001139 884.62000 884.61853
891.0 0.001122 885.35663 885.35504
943.0 0.001060 886.08978 886.08844
914.0 0.001094 886.81970 886.81830
888.0 0.001126 887.54584 887.54425
917.0 0.001091 888.26703 888.26563
881.0 0.001135 888.98328 888.98206
884.0 0.001131 889.69434 889.69336
872.0 0.001147 890.39972 890.39825
875.0 0.001143 891.09882 891.09778
890.0 0.001124 891.79169 891.79065
908.0 0.001101 892.47729 892.47614
950.0 0.001053 893.15576 893.15485
906.0 0.001104 893.82672 893.82593
918.0 0.001089 894.48962 894.48871
891.0 0.001122 895.14441 895.14362
920.0 0.001087 895.79083 895.78967
941.0 0.001063 896.42828 896.42743
956.0 0.001046 897.05670 897.05591
925.0 0.001081 897.67560 897.67474
939.0 0.001065 898.28510 898.28418
909.0 0.001100 898.88458 898.88403
887.0 0.001127 899.47418 899.47339
920.0 0.001087 900.05316 900.05249
929.0 0.001076 900.62189 900.62109
954.0 0.001048 901.17993 901.17926
920.0 0.001087 901.72699 901.72638
903.0 0.001107 902.26294 902.26245
902.0 0.001109 902.78778 902.78741
934.0 0.001071 903.30157 903.30084
934.0 0.001071 903.80328 903.80286
895.0 0.001117 904.29364 904.29303
848.0 0.001179 904.77197 904.77173
860.0 0.001163 905.23859 905.23816
875.0 0.001143 905.69293 905.69287
878.0 0.001139 906.13556 906.13507
875.0 0.001143 906.56573 906.56549
904.0 0.001106 906.98358 906.98322
896.0 0.001116 907.38928 907.38910
928.0 0.001078 907.78229 907.78204
911.0 0.001098 908.16272 908.16260
844.0 0.001185 908.53088 908.53064
873.0 0.001145 908.88641 908.88611
862.0 0.001160 909.22894 909.22888
901.0 0.001110 909.55914 909.55908
938.0 0.001066 909.87659 909.87634
928.0 0.001078 910.18109 910.18091
937.0 0.001067 910.47272 910.47290
918.0 0.001089 910.75201 910.75214
865.0 0.001156 911.01862 911.01868
853.0 0.001172 911.27209 911.27222
839.0 0.001192 911.51294 911.51312
843.0 0.001186 911.74109 911.74121
822.0 0.001217 911.95660 911.95673
912.0 0.001096 912.15942 912.15967
913.0 0.001095 912.34967 912.34967
915.0 0.001093 912.52698 912.52734
913.0 0.001095 912.69208 912.69226
903.0 0.001107 912.84467 912.84479
884.0 0.001131 912.98468 912.98456
894.0 0.001119 913.11194 913.11243
869.0 0.001151 913.22723 913.22772
874.0 0.001144 913.33026 913.33069
885.0 0.001130 913.42102 913.42151
905.0 0.001105 913.49963 913.49982
921.0 0.001086 913.56604 913.56653
889.0 0.001125 913.62061 913.62109
859.0 0.001164 913.66345 913.66376
867.0 0.001153 913.69409 913.69464
860.0 0.001163 913.71313 913.71362
893.0 0.001120 913.72070 913.72101
915.0 0.001093 913.71667 913.71698
899.0 0.001112 913.70111 913.70154
922.0 0.001085 913.67413 913.67468
951.0 0.001052 913.63611 913.63666
911.0 0.001098 913.58716 913.58771
822.0 0.001217 913.52698 913.52716
812.0 0.001232 913.45587 913.45648
870.0 0.001149 913.37402 913.37445
870.0 0.001149 913.28162 913.28192
871.0 0.001148 913.17853 913.17896
836.0 0.001196 913.06506 913.06561
835.0 0.001198 912.94159 912.94214
844.0 0.001185 912.80768 912.80811
868.0 0.001152 912.66370 912.66437
868.0 0.001152 912.50995 912.51056
839.0 0.001192 912.34637 912.34711
843.0 0.001186 912.17322 912.17371
855.0 0.001170 911.99048 911.99109
852.0 0.001174 911.79865 911.79938
864.0 0.001157 911.59741 911.59821
893.0 0.001120 911.38721 911.38776
866.0 0.001155 911.16779 911.16864
872.0 0.001147 910.94000 910.94061
898.0 0.001114 910.70337 910.70404
922.0 0.001085 910.45831 910.45874
889.0 0.001125 910.20483 910.20551
864.0 0.001157 909.94324 909.94391
879.0 0.001138 909.67358 909.67401
878.0 0.001139 909.39587 909.39636
890.0 0.001124 909.11053 909.11102
858.0 0.001166 908.81738 908.81812
864.0 0.001157 908.51703 908.51776
894.0 0.001119 908.20935 908.20990
879.0 0.001138 907.89471 907.89502
890.0 0.001124 907.57251 907.57300
898.0 0.001114 907.24396 907.24451
894.0 0.001119 906.90851 906.90881
902.0 0.001109 906.56622 906.56702
882.0 0.001134 906.21783 906.21875
895.0 0.001117 905.86353 905.86414
866.0 0.001155 905.50275 905.50354
872.0 0.001147 905.13605 905.13666
931.0 0.001074 904.76385 904.76459
900.0 0.001111 904.38586 904.38629
860.0 0.001163 904.00244 904.00305
871.0 0.001148 903.61359 903.61414
875.0 0.001143 903.21948 903.22009
865.0 0.001156 902.82080 902.82135
836.0 0.001196 902.41687 902.41760
872.0 0.001147 902.00824 902.00903
881.0 0.001135 901.59540 901.59589
890.0 0.001124 901.17822 901.17847
914.0 0.001094 900.75623 900.75677
918.0 0.001089 900.33032 900.33099
889.0 0.001125 899.90051 899.90118
857.0 0.001167 899.46722 899.46747
867.0 0.001153 899.02966 899.03033
875.0 0.001143 898.58911 898.58960
848.0 0.001179 898.14496 898.14563
890.0 0.001124 897.69781 897.69824
910.0 0.001099 897.24762 897.24799
868.0 0.001152 896.79413 896.79480
866.0 0.001155 896.33826 896.33850
864.0 0.001157 895.87946 895.87988
886.0 0.001129 895.41827 895.41864
909.0 0.001100 894.95496 894.95520
934.0 0.001071 894.48914 894.48956
954.0 0.001048 894.02155 894.02155
951.0 0.001052 893.55170 893.55212
945.0 0.001058 893.08020 893.08063
901.0 0.001110 892.60681 892.60754
857.0 0.001167 892.13239 892.13257
836.0 0.001196 891.65643 891.65662
846.0 0.001182 891.17908 891.17944
862.0 0.001160 890.70050 890.70081
856.0 0.001168 890.22119 890.22168
897.0 0.001115 889.74103 889.74121
912.0 0.001096 889.26025 889.26038
899.0 0.001112 888.77863 888.77881
885.0 0.001130 888.29657 888.29657
869.0 0.001151 887.81427 887.81439
886.0 0.001129 887.33173 887.33167
884.0 0.001131 886.84906 886.84912
887.0 0.001127 886.36627 886.36652
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1068.0 0.000936 916.57373 1126.79736
1065.0 0.000939 916.86743 1140.66223
1113.0 0.000898 917.15997 1155.71619
1110.0 0.000901 917.45166 1172.04407
1091.0 0.000917 917.74249 1189.72388
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1177.0 0.000850 918.32056 1229.36182
1158.0 0.000864 918.60803 1251.36072
1193.0 0.000838 918.89490 1274.77234
1195.0 0.000837 919.18030 1299.50171
1218.0 0.000821 919.46460 1325.40149
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1261.0 0.000793 920.31226 1408.17554
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1364.0 0.000733 921.70258 1558.86682
1379.0 0.000725 921.97778 1592.76636
1402.0 0.000713 922.25189 1628.82068
1426.0 0.000701 922.52460 1667.27417
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1574.0 0.000635 923.33673 1795.92090
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1766.0 0.000566 924.40393 1970.14612
1823.0 0.000549 924.66821 2006.42896
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1958.0 0.000511 925.45331 2086.81274
1954.0 0.000512 925.71307 2105.43628
1985.0 0.000504 925.97113 2121.58789
2040.0 0.000490 926.22870 2136.35938
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2222.0 0.000450 928.98236 2199.59009
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1417.0 0.000706 932.05121 1527.90857
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1878.0 0.000532 534.54913 1993.36987
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544.0 0.001838 499.08719 562.28485
553.0 0.001808 498.73065 561.11237
550.0 0.001818 498.38080 559.97198
583.0 0.001715 498.03741 558.86444
573.0 0.001745 497.70233 557.79108
571.0 0.001751 497.37457 556.75256
565.0 0.001770 497.05603 555.75012
547.0 0.001828 496.74628 554.78473
566.0 0.001767 496.44540 553.85651
585.0 0.001709 496.15460 552.96710
584.0 0.001712 495.87451 552.11761
577.0 0.001733 495.60449 551.30817
560.0 0.001786 495.34628 550.54047
540.0 0.001852 495.09982 549.81506
549.0 0.001821 494.86526 549.13239
559.0 0.001789 494.64401 548.49390
552.0 0.001812 494.43619 547.90070
563.0 0.001776 494.24188 547.35272
585.0 0.001709 494.06247 546.85162
569.0 0.001757 493.89774 546.39777
534.0 0.001873 493.74908 545.99261
535.0 0.001869 493.61664 545.63623
544.0 0.001838 493.50110 545.32971
532.0 0.001880 493.40311 545.07397
528.0 0.001894 493.32346 544.86932
532.0 0.001880 493.26236 544.71698
550.0 0.001818 493.22116 544.61737
559.0 0.001789 493.19995 544.57153
544.0 0.001838 493.19968 544.57959
535.0 0.001869 493.22113 544.64258
526.0 0.001901 493.26489 544.76099
545.0 0.001835 493.33188 544.93549
561.0 0.001783 493.42276 545.16663
554.0 0.001805 493.53836 545.45483
561.0 0.001783 493.67938 545.80054
549.0 0.001821 493.84653 546.20441
541.0 0.001848 494.04111 546.66693
546.0 0.001832 494.26315 547.18799
556.0 0.001799 494.51431 547.76849
530.0 0.001887 494.79544 548.40887
526.0 0.001901 495.10672 549.10889
524.0 0.001908 495.44943 549.86877
526.0 0.001901 495.82516 550.68958
549.0 0.001821 496.23367 551.57031
558.0 0.001792 496.67725 552.51239
585.0 0.001709 497.15546 553.51416
575.0 0.001739 497.66983 554.57690
541.0 . . .
