#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:39:59 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1111 $
#$URL: svn://crystallography.net/testcod/cif/7/20/00/7200011.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_7200011
loop_
_publ_author_name
'Guńka, 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             2020-10-21T11:47
_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                 94.603(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8627(5)
_cell_length_b                   12.05705(19)
_cell_length_c                   4.2663(3)
_cell_measurement_pressure       9.81e6(5)
_cell_measurement_temperature    293
_cell_volume                     249.33(3)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         9.81e6(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    5.2705
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T11:47|clau1_013rietveld||id09a
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_number_of_points        4000
_pd_phase_name                   claudetiteI
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_pd_proc_info_datetime           2020-10-21T11:47
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 15 terms:
    714.5(14), 386(9), 690(31), -1.92(12)e3, -3.79(17)e3, 1.80(5)e4, 
    -6.4(26)e2, -6.40(8)e4, 3.402(12)e4, 1.0640(10)e5, -7.480(19)e4, 
    -8.41(9)e4, 6.475(21)e4, 2.56(5)e4, -2.032(20)e4, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.008(22); 0:0:C(4,4) = 0.632(24); 
    0:0:C(6,-2) = -0.124(27); 0:0:C(2,-2) = 0.284(14); 0:0:C(4,-4) = 0.137(19); 
    0:0:C(2,2) = 0.569(17); 0:0:C(4,0) = -0.011(17); 0:0:C(6,-6) = -0.303(30); 
    0:0:C(6,4) = 0.233(26); 0:0:C(4,2) = 0.060(17); 0:0:C(6,2) = 0.328(24); 
    0:0:C(6,-4) = -0.188(23); 0:0:C(6,0) = 0.138(28); 0:0:C(2,0) = 0.869(15); 
    0:0:C(4,-2) = -0.138(18); 
;
_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
    8.7(9)e2, -136(15), 7.0(7), 65.20(16), 9(4), 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        0.01582
_pd_proc_ls_prof_wR_expected     0.03498
_pd_proc_ls_prof_wR_factor       0.02555
_refine_ls_goodness_of_fit_all   0.742
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_R_Fsqd_factor         0.27269
_refine_ls_shift/su_max          0.0002
_refine_ls_wR_factor_obs         0.02560
_reflns_d_resolution_high        1.119
_reflns_d_resolution_low         6.029
_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             185
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_013rietveld
_cod_original_cell_volume        249.329(13)
_cod_database_code               7200011
_refine_ls_r_f_factor            0.08611
_gsas_proc_ls_prof_r_b_factor    0.02995
_gsas_proc_ls_prof_wr_b_factor   0.04749
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 0.2670(9) 0.08990(21) 0.0591(7) 1.000 Uiso 0.0034(10) 4
As2 As 0.3311(7) 0.35729(23) 0.0271(7) 1.000 Uiso 0.0034 4
O3 O 0.4326(31) 0.2194(5) 0.130(4) 1.000 Uiso 0.0034 4
O4 O 0.6611(21) 0.4075(12) 0.1562(19) 1.000 Uiso 0.0034 4
O5 O -0.0532(26) 0.1473(16) 0.1455(24) 1.000 Uiso 0.0034 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 104.2(8) 1_555 1_555 4_454 yes
O3 As1 O5 90.8(9) 1_555 1_555 1_555 yes
O4 As1 O5 90.2(6) 4_454 1_555 1_555 yes
O3 As2 O4 90.9(6) 1_555 1_555 1_555 yes
O3 As2 O5 95.5(11) 1_555 1_555 4_554 yes
O4 As2 O5 87.1(5) 1_555 1_555 4_554 yes
As1 O3 As2 131.9(7) 1_555 1_555 1_555 yes
As1 O4 As2 120.1(6) 4_555 1_555 1_555 yes
As1 O5 As2 122.1(7) 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 1.772(7) 1_555 1_555 yes
As1 O4 1.754(7) 1_555 4_454 yes
As1 O5 1.769(7) 1_555 1_555 yes
As2 O3 1.779(7) 1_555 1_555 yes
As2 O4 1.762(7) 1_555 1_555 yes
As2 O5 1.766(7) 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
0.00440 105.05066 0 0 0
0.01320 105.51192 0 0 0
0.02201 103.83892 0 0 0
0.03081 105.03394 0 0 0
0.03961 106.70547 0 0 0
0.04841 107.86555 0 0 0
0.05721 107.32773 0 0 0
0.06602 108.14159 0 0 0
0.07482 104.11967 0 0 0
0.08362 102.27688 0 0 0
0.09242 101.51394 0 0 0
0.10122 102.20422 0 0 0
0.11003 101.7676 0 0 0
0.11883 102.14679 0 0 0
0.12763 102.17944 0 0 0
0.13643 102.19208 0 0 0
0.14523 102.22773 0 0 0
0.15404 103.11078 0 0 0
0.16284 105.50429 0 0 0
0.17164 105.45799 0 0 0
0.18044 105.68668 0 0 0
0.18925 104.31951 0 0 0
0.19805 103.60762 0 0 0
0.20685 103.62691 0 0 0
0.21565 104.88136 0 0 0
0.22445 106.07629 0 0 0
0.23326 107.01081 0 0 0
0.24206 107.09173 0 0 0
0.25086 107.53014 0 0 0
0.25966 108.84922 0 0 0
0.26846 109.96301 0 0 0
0.27727 108.69451 0 0 0
0.28607 106.58778 0 0 0
0.29487 106.6936 0 0 0
0.30367 108.03698 0 0 0
0.31248 107.84193 0 0 0
0.32128 107.41127 0 0 0
0.33008 106.24302 0 0 0
0.33888 106.20541 0 0 0
0.34768 106.29836 0 0 0
0.35649 106.94622 0 0 0
0.36529 107.00811 0 0 0
0.37409 108.27443 0 0 0
0.38289 108.47314 0 0 0
0.39169 108.52416 0 0 0
0.40050 107.80222 0 0 0
0.40930 108.8673 0 0 0
0.41810 109.17081 0 0 0
0.42690 108.97694 0 0 0
0.43570 108.69432 0 0 0
0.44451 107.92043 0 0 0
0.45331 106.52306 0 0 0
0.46211 105.99236 0 0 0
0.47091 106.88652 0 0 0
0.47972 108.21217 0 0 0
0.48852 108.74588 0 0 0
0.49732 108.64895 0 0 0
0.50612 107.98355 0 0 0
0.51492 106.64607 0 0 0
0.52373 106.76244 0 0 0
0.53253 106.74143 0 0 0
0.54133 105.65826 0 0 0
0.55013 105.64217 0 0 0
0.55893 107.00037 0 0 0
0.56774 107.64708 0 0 0
0.57654 107.15693 0 0 0
0.58534 106.57767 0 0 0
0.59414 106.11806 0 0 0
0.60295 106.54222 0 0 0
0.61175 106.93958 0 0 0
0.62055 107.23351 0 0 0
0.62935 107.8351 0 0 0
0.63815 108.54389 0 0 0
0.64696 108.05444 0 0 0
0.65576 107.46366 0 0 0
0.66456 106.66082 0 0 0
0.67336 106.66917 0 0 0
0.68216 107.0541 0 0 0
0.69097 108.00668 0 0 0
0.69977 109.05138 0 0 0
0.70857 109.16542 0 0 0
0.71737 109.17462 0 0 0
0.72617 108.27818 0 0 0
0.73498 108.04011 0 0 0
0.74378 108.64401 0 0 0
0.75258 109.14986 0 0 0
0.76138 109.6318 0 0 0
0.77019 109.82214 0 0 0
0.77899 110.78806 0 0 0
0.78779 110.45849 0 0 0
0.79659 111.10854 0 0 0
0.80539 111.42502 0 0 0
0.81420 111.37289 0 0 0
0.82300 111.31303 0 0 0
0.83180 110.94428 0 0 0
0.84060 111.33867 0 0 0
0.84940 112.20013 0 0 0
0.85821 113.19164 0 0 0
0.86701 114.38026 0 0 0
0.87581 114.51064 0 0 0
0.88461 115.61839 0 0 0
0.89342 117.1194 0 0 0
0.90222 119.01157 0 0 0
0.91102 119.95517 0 0 0
0.91982 122.04501 0 0 0
0.92862 122.18093 0 0 0
0.93743 123.38348 0 0 0
0.94623 122.11153 0 0 0
0.95503 120.06477 0 0 0
0.96383 121.40934 0 0 0
0.97263 125.23928 0 0 0
0.98144 126.84387 0 0 0
0.99024 128.5173 0 0 0
0.99904 129.7081 0 0 0
1.00784 131.91884 0 0 0
1.01664 137.85515 0 0 0
1.02545 141.4541 0 0 0
1.03425 152.32343 0 0 0
1.04305 159.74307 0 0 0
1.05185 168.2578 0 0 0
1.06066 171.49654 0 0 0
1.06946 181.86656 0 0 0
1.07826 187.71179 0 0 0
1.08706 193.83875 0 0 0
1.09586 199.95747 0 0 0
1.10467 208.09767 0 0 0
1.11347 216.1347 0 0 0
1.12227 221.22162 0 0 0
1.13107 226.25003 0 0 0
1.13987 229.42229 0 0 0
1.14868 233.88214 0 0 0
1.15748 235.89159 0 0 0
1.16628 237.95183 0 0 0
1.17508 241.30237 0 0 0
1.18389 242.78864 0 0 0
1.19269 245.41931 0 0 0
1.20149 247.20494 0 0 0
1.21029 250.19341 0 0 0
1.21909 251.94118 0 0 0
1.22790 254.52332 0 0 0
1.23670 257.35477 0 0 0
1.24550 259.46939 0 0 0
1.25430 261.19397 0 0 0
1.26310 261.76663 0 0 0
1.27191 262.98029 0 0 0
1.28071 264.61115 0 0 0
1.28951 266.93295 0 0 0
1.29831 268.78406 0 0 0
1.30711 270.39462 0 0 0
1.31592 271.26263 0 0 0
1.32472 272.20428 0 0 0
1.33352 274.1575 0 0 0
1.34232 275.59372 0 0 0
1.35113 277.13235 0 0 0
1.35993 277.17447 0 0 0
1.36873 278.28278 0 0 0
1.37753 279.96378 0 0 0
1.38633 281.9733 0 0 0
1.39514 283.18121 0 0 0
1.40394 284.16461 0 0 0
1.41274 284.78751 0 0 0
1.42154 286.10583 0 0 0
1.43034 289.04449 0 0 0
1.43915 289.50052 0 0 0
1.44795 288.98285 0 0 0
1.45675 290.97223 0 0 0
1.46555 293.46509 0 0 0
1.47436 293.7276 0 0 0
1.48316 293.45639 0 0 0
1.49196 294.80484 0 0 0
1.50076 297.49673 0 0 0
1.50956 298.92468 0 0 0
1.51837 299.12015 0 0 0
1.52717 299.38541 0 0 0
1.53597 300.14835 0 0 0
1.54477 301.17624 0 0 0
1.55357 301.83725 0 0 0
1.56238 302.23926 0 0 0
1.57118 302.84354 0 0 0
1.57998 304.1554 0 0 0
1.58878 305.96515 0 0 0
1.59758 307.20792 0 0 0
1.60639 306.70886 0 0 0
1.61519 306.99814 0 0 0
1.62399 307.33017 0 0 0
1.63279 307.56384 0 0 0
1.64160 309.04489 0 0 0
1.65040 310.25183 0 0 0
1.65920 312.01523 0 0 0
1.66800 312.74658 0 0 0
1.67680 313.69485 0 0 0
1.68561 314.75937 0 0 0
1.69441 315.18155 0 0 0
1.70321 314.70282 0 0 0
1.71201 315.06024 0 0 0
1.72081 316.54959 0 0 0
1.72962 318.26224 0 0 0
1.73842 319.39453 0 0 0
1.74722 320.73532 0 0 0
1.75602 320.72873 0 0 0
1.76483 319.65793 0 0 0
1.77363 319.43015 0 0 0
1.78243 320.33823 0 0 0
1.79123 321.97177 0 0 0
1.80003 322.58179 0 0 0
1.80884 322.76923 0 0 0
1.81764 323.51517 0 0 0
1.82644 324.565 0 0 0
1.83524 325.78989 0 0 0
1.84404 326.88779 0 0 0
1.85285 328.04871 0 0 0
1.86165 329.59552 312.832947 312.832844 0.003034022
1.87045 330.4227 315.034929 315.034826 0.003026426
1.87925 330.81702 317.155639 317.155534 0.003022819
1.88805 330.32343 319.197533 319.197428 0.003027336
1.89686 330.35916 321.162995 321.162888 0.003027009
1.90566 329.93073 323.054371 323.054264 0.003030939
1.91446 330.97186 324.873898 324.873789 0.003021405
1.92326 332.35327 326.623821 326.623712 0.003008847
1.93207 332.64114 328.306338 328.306228 0.003006243
1.94087 333.33676 329.923519 329.923408 0.002999969
1.94967 333.82938 331.477518 331.477406 0.002995542
1.95847 335.18552 332.970312 332.970199 0.002983422
1.96727 335.79974 334.403905 334.403791 0.002977965
1.97608 336.29294 335.780238 335.780123 0.002973598
1.98488 335.60403 337.10122 337.101104 0.002979702
1.99368 336.16861 338.368658 338.368541 0.002974698
2.00248 337.1796 339.584405 339.584287 0.002965778
2.01128 337.80908 340.750223 340.750103 0.002960252
2.02009 338.4021 341.867809 341.867688 0.002955064
2.02889 338.82516 342.93887 342.938749 0.002951375
2.03769 339.35208 343.965002 343.96488 0.002946792
2.04649 338.97183 344.947876 344.947752 0.002950098
2.05530 339.54254 345.889019 345.888894 0.002945139
2.06410 340.86255 346.789956 346.78983 0.002933734
2.07290 342.53061 347.652164 347.652037 0.002919447
2.08170 343.87677 348.477095 348.476966 0.002908018
2.09050 344.14868 349.26619 349.26606 0.002905721
2.09931 345.03568 350.020798 350.020667 0.002898251
2.10811 346.1698 350.742282 350.742149 0.002888756
2.11691 346.25818 351.431917 351.431783 0.002888018
2.12571 345.26328 352.091025 352.09089 0.00289634
2.13451 345.69351 352.720824 352.720688 0.002892736
2.14332 346.34509 353.322524 353.322387 0.002887294
2.15212 347.87582 353.910626 353.897145 0.002874589
2.16092 348.08411 354.459705 354.446147 0.002872869
2.16972 347.81668 354.984124 354.970488 0.002875078
2.17852 348.42386 355.484964 355.47125 0.002870068
2.18733 348.83334 355.96329 355.949498 0.002866698
2.19613 349.90689 356.42011 356.406238 0.002857903
2.20493 350.53491 356.856452 356.8425 0.002852783
2.21373 350.98376 357.273271 357.259238 0.002849135
2.22254 351.27771 357.67151 357.657395 0.002846751
2.23134 351.99197 358.052073 358.037876 0.002840974
2.24014 352.87296 358.415875 358.401594 0.002833881
2.24894 353.08954 358.763766 358.749402 0.002832143
2.25774 352.69925 359.096583 359.082135 0.002835277
2.26655 353.42004 359.41514 359.400606 0.002829494
2.27535 354.52203 359.720234 359.705614 0.002820699
2.28415 354.98141 360.012629 359.997922 0.002817049
2.29295 355.5462 360.293066 360.278271 0.002812574
2.30175 355.4975 360.562254 360.547371 0.002812959
2.31056 355.45627 360.82091 360.805938 0.002813286
2.31936 356.12305 361.0697 361.054638 0.002808018
2.32816 357.29272 361.309277 361.294124 0.002798826
2.33696 358.05273 361.540273 361.525028 0.002792885
2.34576 358.28168 361.763298 361.747961 0.0027911
2.35457 358.43976 361.978954 361.963523 0.002789869
2.36337 358.51468 362.187804 362.172279 0.002789286
2.37217 358.36993 362.390407 362.374788 0.002790413
2.38097 360.12195 362.587289 362.571573 0.002776837
2.38978 360.67065 362.778977 362.763164 0.002772613
2.39858 359.55634 362.965963 362.950052 0.002781205
2.40738 359.2648 363.148726 363.132717 0.002783462
2.41618 360.42914 363.327724 363.311615 0.00277447
2.42498 361.71356 363.503414 363.487204 0.002764619
2.43379 362.36188 363.676218 363.659907 0.002759672
2.44259 363.12918 363.846548 363.830134 0.002753841
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