#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:39:59 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1111 $
#$URL: svn://localhost/testcod/cif/7/20/00/7200009.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_7200009
loop_
_publ_author_name
'Gu\'nka, Piotr A.'
'Hanfland, Michael'
'Chen, Yu-Sheng'
'Zachara, Janusz'
_publ_section_title
;
 High-pressure and low-temperature structural study of claudetite I, a
 monoclinic layered As2O3 polymorph
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              638
_journal_page_last               644
_journal_paper_doi               10.1039/D0CE01401J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'As2 O3'
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84
_chemical_name_common            'claudetite I'
_chemical_name_systematic
;
arsenic(III) oxide
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2020-10-21T14:02
_audit_creation_method           'created in GSAS-II'
_audit_update_record
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.807(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6166(4)
_cell_length_b                   11.5551(5)
_cell_length_c                   4.05120(28)
_cell_measurement_pressure       2.527e7(5)
_cell_measurement_temperature    293
_cell_volume                     215.35(3)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         2.527e7(5)
_diffrn_ambient_temperature      293
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_polarisn_ratio 0.9900
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.1020
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T14:02|clau1_020rietveld||id09a
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_number_of_points        1833
_pd_phase_name                   claudetiteI
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_pd_proc_info_datetime           2020-10-21T14:02
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 15 terms:
    802.2(16), 272(8), 10(4)e1, 6.4(11)e2, -2.3(4)e3, -4.7(5)e3, 
    1.47(13)e4, 1.39(7)e4, -4.48(15)e4, -1.995(9)e4, 6.74(5)e4, 
    1.38(8)e4, -4.90(19)e4, -3.7(4)e3, 1.39(9)e4, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.008(23); 0:0:C(4,4) = 0.320(21); 
    0:0:C(6,-2) = -0.245(29); 0:0:C(2,-2) = 0.039(16); 0:0:C(4,-4) = -0.222(20); 
    0:0:C(2,2) = 0.416(16); 0:0:C(4,0) = -0.367(19); 0:0:C(6,-6) = -0.146(28); 
    0:0:C(6,4) = -0.171(25); 0:0:C(4,2) = -0.326(20); 0:0:C(6,2) = 0.001(26); 
    0:0:C(6,-4) = 0.111(20); 0:0:C(6,0) = -0.152(24); 0:0:C(2,0) = -0.274(13); 
    0:0:C(4,-2) = -0.095(23); 
;
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    5.4(4)e3, -8.1(6)e2, 35.2(26), 182.5(9), -27(11), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_pd_proc_ls_prof_R_factor        0.01069
_pd_proc_ls_prof_wR_expected     0.03383
_pd_proc_ls_prof_wR_factor       0.01586
_refine_ls_goodness_of_fit_all   0.477
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_R_Fsqd_factor         0.04166
_refine_ls_shift/su_max          0.0008
_refine_ls_wR_factor_obs         0.01588
_reflns_d_resolution_high        1.110
_reflns_d_resolution_low         3.811
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              -3
_reflns_number_total             164
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_020rietveld
_cod_original_cell_volume        215.354(11)
_cod_database_code               7200009
_refine_ls_r_f_factor            0.02533
_gsas_proc_ls_prof_r_b_factor    0.01699
_gsas_proc_ls_prof_wr_b_factor   0.02764
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 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_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2885(11) 0.08393(28) 0.0787(8) 1.000 Uiso 0.0048(17) 4
As2 As 0.3157(7) 0.3575(3) 0.0323(7) 1.000 Uiso 0.0048 4
O3 O 0.4676(22) 0.2191(4) 0.108(5) 1.000 Uiso 0.0048 4
O4 O 0.6608(21) 0.4178(15) 0.1547(16) 1.000 Uiso 0.0048 4
O5 O -0.0811(18) 0.1135(20) 0.1275(16) 1.000 Uiso 0.0048 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_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_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
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
O3 As1 O4 101.1(8) 1_555 1_555 4_454 yes
O3 As1 O5 105.8(8) 1_555 1_555 1_555 yes
O4 As1 O5 82.2(4) 4_454 1_555 1_555 yes
O3 As2 O4 88.4(7) 1_555 1_555 1_555 yes
O3 As2 O5 101.5(12) 1_555 1_555 4_554 yes
O4 As2 O5 83.1(4) 1_555 1_555 4_554 yes
As1 O3 As2 127.8(5) 1_555 1_555 1_555 yes
As1 O4 As2 119.1(5) 4_555 1_555 1_555 yes
As1 O5 As2 118.4(5) 1_555 1_555 4_455 yes
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
As1 O3 1.767(5) 1_555 1_555 yes
As1 O4 1.769(4) 1_555 4_454 yes
As1 O5 1.768(5) 1_555 1_555 yes
As2 O3 1.763(5) 1_555 1_555 yes
As2 O4 1.772(5) 1_555 1_555 yes
As2 O5 1.778(4) 1_555 4_554 yes
loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
5.70817 466.34814 467.653731 466.56212 0.002144321
5.71698 467.09332 467.663339 466.555387 0.0021409
5.72578 467.46478 467.695202 466.570282 0.002139199
5.73458 468.39325 467.748329 466.605775 0.002134958
5.74338 469.00565 467.821777 466.660875 0.00213217
5.75219 469.64612 467.914622 466.734616 0.002129263
5.76099 469.9631 468.025996 466.826071 0.002127827
5.76979 470.83911 468.167686 466.934349 0.002123868
5.77859 471.03424 468.313667 467.058572 0.002122988
5.78739 471.25995 468.475773 467.197917 0.002121971
5.79620 470.97302 468.653258 467.351562 0.002123264
5.80500 470.93201 468.84631 467.518735 0.002123449
5.81380 470.42816 469.052529 467.698695 0.002125723
5.82260 470.50195 469.272149 467.890702 0.00212539
5.83140 471.43558 469.504593 468.094064 0.002121181
5.84021 472.31274 469.749331 468.308124 0.002117241
5.84901 472.5408 470.005834 468.532215 0.002116219
5.85781 472.63873 470.288233 468.765735 0.002115781
5.86661 471.65323 470.566965 469.008064 0.002120202
5.87541 470.75842 470.856203 469.258639 0.002124232
5.88422 469.93723 471.155633 469.516928 0.002127944
5.89302 470.90146 471.467932 469.782366 0.002123587
5.90182 471.5365 471.786918 470.054478 0.002120727
5.91062 471.8067 472.11538 470.33275 0.002119512
5.91943 471.69693 472.453217 470.616724 0.002120005
5.92823 472.32571 472.800414 470.905973 0.002117183
5.93703 472.61078 473.156979 471.200037 0.002115906
5.94583 473.23383 473.523065 471.498528 0.00211312
5.95463 473.6467 473.899084 471.801066 0.002111278
5.96344 473.78137 474.285002 472.107247 0.002110678
5.97224 474.01373 474.681501 472.41675 0.002109644
5.98104 474.07895 475.089197 472.729207 0.002109353
5.98984 474.70004 475.50891 473.044305 0.002106593
5.99864 475.64517 475.941709 473.36176 0.002102408
6.00745 476.00989 476.388878 473.681248 0.002100797
6.01625 475.99057 476.852071 474.002522 0.002100882
6.02505 475.79852 477.333284 474.325289 0.00210173
6.03385 475.70432 477.835527 474.649321 0.002102146
6.04266 476.66608 478.361229 474.974398 0.002097905
6.05146 477.26102 478.914987 475.300264 0.002095289
6.06026 477.5401 479.502541 475.626731 0.002094065
6.06906 477.93756 480.131987 475.953625 0.002092324
6.07786 478.41925 480.815116 476.280719 0.002090217
6.08667 478.41074 481.570175 476.607881 0.002090254
6.09547 479.43542 482.425413 476.934914 0.002085787
6.10427 480.81482 483.424226 477.261691 0.002079803
6.11307 481.62793 484.63256 477.588083 0.002076292
6.12187 482.51923 486.145191 477.913929 0.002072456
6.13068 483.36426 488.091743 478.239147 0.002068833
6.13948 484.41241 490.635984 478.563593 0.002064357
6.14828 485.30225 493.967756 478.887179 0.002060572
6.15708 487.74445 498.282969 479.209836 0.002050254
6.16589 491.11905 503.742689 479.531446 0.002036166
6.17469 496.33807 510.436387 479.851948 0.002014756
6.18349 504.09781 518.320227 480.171295 0.001983742
6.19229 515.25562 527.148156 480.489397 0.001940784
6.20109 530.18896 536.387133 480.806231 0.00188612
6.20990 548.64349 545.107538 481.121719 0.001822677
6.21870 566.76849 551.971268 481.435843 0.001764389
6.22750 580.73578 555.520063 481.748592 0.001721953
6.23630 584.12347 554.871611 482.059898 0.001711967
6.24510 576.52972 550.304739 482.369766 0.001734516
6.25391 558.91382 543.061053 482.678202 0.001789185
6.26271 538.81885 534.611598 482.985157 0.001855911
6.27151 521.2887 526.118926 483.290667 0.001918323
6.28031 508.64462 518.321908 483.594702 0.001966009
6.28911 499.92947 511.610442 483.897288 0.002000282
6.29792 495.02969 506.128566 484.198451 0.002020081
6.30672 492.64709 501.856177 484.498174 0.002029851
6.31552 491.30856 498.658872 484.796514 0.002035381
6.32432 490.68173 496.356488 485.093466 0.002037981
6.33313 490.59235 494.753015 485.389069 0.002038352
6.34193 490.52319 493.668445 485.683375 0.00203864
6.35073 490.32999 492.957061 485.97639 0.002039443
6.35953 490.10873 492.499437 486.268165 0.002040364
6.36833 489.6044 492.217602 486.558761 0.002042465
6.37714 489.49286 492.05673 486.848194 0.002042931
6.38594 490.03397 491.986958 487.136539 0.002040675
6.39474 490.66739 491.972937 487.423817 0.00203804
6.40354 490.66748 492.005748 487.710097 0.00203804
6.41234 490.21472 492.075407 487.995454 0.002039922
6.42115 490.55069 492.183397 488.279907 0.002038525
6.42995 491.18362 492.307859 488.563552 0.002035899
6.43875 492.29648 492.453377 488.846416 0.002031296
6.44755 492.49011 492.619628 489.128583 0.002030498
6.45636 492.57968 492.79907 489.410127 0.002030128
6.46516 493.02585 492.994617 489.691085 0.002028291
6.47396 493.5625 493.200911 489.971543 0.002026086
6.48276 493.89783 493.419276 490.251579 0.00202471
6.49156 494.62463 493.649496 490.531235 0.002021735
6.50037 495.33859 493.89197 490.810612 0.002018821
6.50917 495.35962 494.147609 491.089754 0.002018735
6.51797 496.00992 494.417795 491.368742 0.002016089
6.52677 496.95862 494.704134 491.647667 0.00201224
6.53557 498.10361 495.007989 491.926574 0.002007614
6.54438 499.44849 495.330036 492.205563 0.002002208
6.55318 500.11542 495.669483 492.484678 0.001999538
6.56198 500.47192 496.023368 492.764009 0.001998114
6.57078 502.00262 496.385269 493.04365 0.001992021
6.57958 504.17856 496.744122 493.323637 0.001983424
6.58839 506.42087 497.084229 493.604063 0.001974642
6.59719 507.96191 497.390711 493.885019 0.001968652
6.60599 508.68536 497.653286 494.166549 0.001965852
6.61479 507.61304 497.879414 494.448753 0.001970005
6.62360 505.59018 498.084602 494.731676 0.001977887
6.63240 503.75241 498.285201 495.015409 0.001985102
6.64120 502.74155 498.491717 495.300035 0.001989094
6.65000 502.39511 498.711166 495.585597 0.001990465
6.65880 501.88889 498.946619 495.872198 0.001992473
6.66761 501.50522 499.198712 496.15988 0.001993997
6.67641 501.91223 499.466551 496.448724 0.00199238
6.68521 502.63141 499.748396 496.738817 0.001989529
6.69401 502.31317 500.04213 497.030198 0.00199079
6.70281 501.87711 500.345741 497.322946 0.00199252
6.71162 502.47632 500.657872 497.617147 0.001990144
6.72042 503.66315 500.976556 497.912835 0.001985454
6.72922 503.92584 501.301244 498.210105 0.001984419
6.73802 504.34354 501.631335 498.508987 0.001982775
6.74682 504.63577 501.96653 498.809562 0.001981627
6.75563 504.68927 502.306708 499.111912 0.001981417
6.76443 504.98209 502.651791 499.416057 0.001980268
6.77323 505.53226 503.001851 499.722075 0.001978113
6.78203 506.72467 503.357006 500.030043 0.001973458
6.79084 507.62372 503.717363 500.339985 0.001969963
6.79964 507.73169 504.087085 500.651986 0.001969544
6.80844 506.87976 504.458434 500.966067 0.001972854
6.81724 506.73209 504.835618 501.282303 0.001973429
6.82604 508.44333 505.21899 501.600756 0.001966788
6.83485 510.5835 505.608672 501.921444 0.001958544
6.84365 511.01187 506.005118 502.244452 0.001956902
6.85245 510.0892 506.408675 502.569794 0.001960441
6.86125 509.67307 506.81979 502.897528 0.001962042
6.87005 509.60989 507.240106 503.22772 0.001962285
6.87886 510.16818 507.669784 503.560379 0.001960138
6.88766 510.65613 508.106807 503.895559 0.001958265
6.89646 511.60266 508.553818 504.233323 0.001954642
6.90526 512.29321 509.011591 504.57367 0.001952007
6.91407 512.91168 509.48114 504.916682 0.001949653
6.92287 512.79755 509.963504 505.262346 0.001950087
6.93167 513.36383 510.460133 505.610721 0.001947936
6.94047 513.85693 510.975433 505.961858 0.001946067
6.94927 514.13007 511.504964 506.315754 0.001945033
6.95808 513.61731 512.054013 506.672471 0.001946975
6.96688 513.74121 512.625011 507.031999 0.001946505
6.97568 514.56793 513.222629 507.394391 0.001943378
6.98448 515.88782 513.847267 507.759683 0.001938406
6.99328 517.04309 514.504938 508.127863 0.001934075
7.00209 517.92279 515.203082 508.498977 0.00193079
7.01089 518.08728 515.945251 508.873059 0.001930177
7.01969 519.29321 516.742748 509.250089 0.001925694
7.02849 519.47089 517.609146 509.630129 0.001925036
7.03729 519.30573 518.56435 510.013156 0.001925648
7.04610 519.27954 519.6395 510.399197 0.001925745
7.05490 520.54608 520.8835 510.788292 0.00192106
7.06370 521.86414 522.373231 511.180413 0.001916208
7.07250 523.74457 524.225828 511.575607 0.001909328
7.08131 524.80005 526.609507 511.973841 0.001905488
7.09011 526.35852 529.75094 512.375145 0.001899846
7.09891 528.78595 533.924203 512.779554 0.001891124
7.10771 531.90112 539.427154 513.187016 0.001880049
7.11651 536.38672 546.528952 513.597563 0.001864327
7.12532 542.96985 555.388219 514.011219 0.001841723
7.13412 552.57208 565.962145 514.427944 0.001809719
7.14292 567.1792 577.875329 514.847774 0.001763111
7.15172 586.78052 590.233335 515.270664 0.001704215
7.16052 605.18988 601.426022 515.696638 0.001652374
7.16933 618.3183 609.184527 516.125708 0.00161729
7.17813 620.76117 611.395503 516.557822 0.001610926
7.18693 611.45319 607.498987 516.993022 0.001635448
7.19573 595.98053 598.938109 517.431256 0.001677907
7.20453 578.01294 588.060224 517.872528 0.001730065
7.21334 562.8454 576.872038 518.316857 0.001776687
7.22214 551.92334 566.630094 518.764185 0.001811846
7.23094 544.41895 557.958322 519.214514 0.001836821
7.23974 539.80737 551.058258 519.66786 0.001852513
7.24855 537.58124 545.86515 520.124155 0.001860184
7.25735 536.81885 542.157226 520.583439 0.001862826
7.26615 536.53735 539.646265 521.045631 0.001863803
7.27495 536.25513 538.040723 521.510744 0.001864784
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