#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:39:59 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1111 $
#$URL: svn://crystallography.net/testcod/cif/7/20/00/7200021.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_7200021
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             2020-10-21T15:25
_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                 94.5655(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.09945(22)
_cell_length_b                   12.4945(3)
_cell_length_c                   4.42425(17)
_cell_measurement_pressure       3.16e6(5)
_cell_measurement_temperature    293
_cell_volume                     280.997(18)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         3.16e6(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    4.6765
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T15:25|clau1_030rietveld||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           2020-10-21T15:25
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 15 terms:
    760.1(4), 451.9(28), -32(8), -1.22(4)e3, 1.23(4)e3, 4.60(16)e3, 
    -8.24(6)e3, -6.32(23)e3, 17887(29), 191(29), -1.676(5)e4, 
    5.55(27)e3, 6.18(5)e3, -2.96(15)e3, -3.7(5)e2, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.025(17); 0:0:C(4,4) = -0.026(21); 
    0:0:C(6,-2) = -0.077(21); 0:0:C(2,-2) = -0.024(11); 0:0:C(4,-4) = 0.203(17); 
    0:0:C(2,2) = 0.286(12); 0:0:C(4,0) = 0.077(17); 0:0:C(6,-6) = -0.075(22); 
    0:0:C(6,4) = -0.110(21); 0:0:C(4,2) = -0.072(18); 0:0:C(6,2) = 0.126(20); 
    0:0:C(6,-4) = 0.089(19); 0:0:C(6,0) = -0.030(21); 0:0:C(2,0) = -0.353(12); 
    0:0:C(4,-2) = -0.077(14); 
;
_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
    2.2(6)e2, -26(10), 2.1(4), 52.39(12), 7(3), 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        0.00496
_pd_proc_ls_prof_wR_expected     0.03607
_pd_proc_ls_prof_wR_factor       0.00768
_refine_ls_goodness_of_fit_all   0.216
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_R_Fsqd_factor         0.05282
_refine_ls_shift/su_max          0.0018
_refine_ls_wR_factor_obs         0.00768
_reflns_d_resolution_high        1.078
_reflns_d_resolution_low         6.247
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             233
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_030rietveld
_cod_original_cell_volume        280.998(9)
_cod_database_code               7200021
_refine_ls_r_f_factor            0.03434
_gsas_proc_ls_prof_r_b_factor    0.00953
_gsas_proc_ls_prof_wr_b_factor   0.01942
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 0.2633(6) 0.09572(25) 0.0476(5) 1.000 Uiso 0.0210(13) 4
As2 As 0.3483(5) 0.35517(30) 0.0105(6) 1.000 Uiso 0.0210 4
O3 O 0.4339(16) 0.21932(28) 0.0725(30) 1.000 Uiso 0.0210 4
O4 O 0.6640(12) 0.3984(11) 0.1550(8) 1.000 Uiso 0.0210 4
O5 O -0.0609(12) 0.1264(18) 0.1358(10) 1.000 Uiso 0.0210 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 97.2(7) 1_555 1_555 4_454 yes
O3 As1 O5 105.1(8) 1_555 1_555 1_555 yes
O4 As1 O5 90.48(25) 4_454 1_555 1_555 yes
O3 As2 O4 91.7(5) 1_555 1_555 1_555 yes
O3 As2 O5 101.0(10) 1_555 1_555 4_554 yes
O4 As2 O5 90.01(28) 1_555 1_555 4_554 yes
As1 O3 As2 135.5(5) 1_555 1_555 1_555 yes
As1 O4 As2 123.23(31) 4_555 1_555 1_555 yes
As1 O5 As2 123.6(3) 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 1.7717(21) 1_555 1_555 yes
As1 O4 1.7712(21) 1_555 4_454 yes
As1 O5 1.7704(21) 1_555 1_555 yes
As2 O3 1.7686(21) 1_555 1_555 yes
As2 O4 1.7691(21) 1_555 1_555 yes
As2 O5 1.7714(21) 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 106.36472 0 0 0
0.01321 104.09317 0 0 0
0.02202 105.33397 0 0 0
0.03083 105.20937 0 0 0
0.03963 107.14974 0 0 0
0.04844 106.56567 0 0 0
0.05725 109.02783 0 0 0
0.06605 109.68243 0 0 0
0.07486 109.27271 0 0 0
0.08367 109.90311 0 0 0
0.09248 109.19283 0 0 0
0.10128 110.52973 0 0 0
0.11009 110.76302 0 0 0
0.11890 110.00766 0 0 0
0.12770 110.46645 0 0 0
0.13651 108.71134 0 0 0
0.14532 106.37706 0 0 0
0.15413 104.47613 0 0 0
0.16293 104.46522 0 0 0
0.17174 105.32787 0 0 0
0.18055 106.67529 0 0 0
0.18935 107.1568 0 0 0
0.19816 106.63303 0 0 0
0.20697 106.87246 0 0 0
0.21578 107.55673 0 0 0
0.22458 108.02837 0 0 0
0.23339 108.31868 0 0 0
0.24220 106.98057 0 0 0
0.25100 106.54042 0 0 0
0.25981 107.44254 0 0 0
0.26862 108.72533 0 0 0
0.27743 110.32831 0 0 0
0.28623 110.53871 0 0 0
0.29504 110.82005 0 0 0
0.30385 111.5881 0 0 0
0.31265 112.79831 0 0 0
0.32146 112.40469 0 0 0
0.33027 112.50056 0 0 0
0.33908 112.43996 0 0 0
0.34788 111.82832 0 0 0
0.35669 110.55913 0 0 0
0.36550 110.35853 0 0 0
0.37430 111.19992 0 0 0
0.38311 111.18397 0 0 0
0.39192 111.87582 0 0 0
0.40073 111.78732 0 0 0
0.40953 111.18316 0 0 0
0.41834 110.28807 0 0 0
0.42715 110.07817 0 0 0
0.43595 110.10728 0 0 0
0.44476 110.18678 0 0 0
0.45357 111.40906 0 0 0
0.46238 111.83569 0 0 0
0.47118 111.65768 0 0 0
0.47999 111.85556 0 0 0
0.48880 110.90437 0 0 0
0.49760 110.00043 0 0 0
0.50641 109.94177 0 0 0
0.51522 110.43302 0 0 0
0.52403 110.51952 0 0 0
0.53283 110.53217 0 0 0
0.54164 110.78214 0 0 0
0.55045 111.57693 0 0 0
0.55926 112.05927 0 0 0
0.56806 111.19176 0 0 0
0.57687 111.51801 0 0 0
0.58568 111.21294 0 0 0
0.59448 110.58839 0 0 0
0.60329 111.16806 0 0 0
0.61210 111.56729 0 0 0
0.62091 111.89409 0 0 0
0.62971 111.41036 0 0 0
0.63852 111.03645 0 0 0
0.64733 110.73637 0 0 0
0.65613 110.50297 0 0 0
0.66494 110.60015 0 0 0
0.67375 110.81299 0 0 0
0.68256 111.58552 0 0 0
0.69136 112.43232 0 0 0
0.70017 113.54124 0 0 0
0.70898 114.51755 0 0 0
0.71778 114.81355 0 0 0
0.72659 114.72375 0 0 0
0.73540 113.64198 0 0 0
0.74421 113.20373 0 0 0
0.75301 112.74149 0 0 0
0.76182 112.5136 0 0 0
0.77063 112.98872 0 0 0
0.77943 112.80437 0 0 0
0.78824 112.54226 0 0 0
0.79705 112.10175 0 0 0
0.80586 112.55122 0 0 0
0.81466 112.62395 0 0 0
0.82347 113.78012 0 0 0
0.83228 114.02138 0 0 0
0.84108 114.35535 0 0 0
0.84989 114.61028 0 0 0
0.85870 115.51388 0 0 0
0.86751 116.3658 0 0 0
0.87631 116.93679 0 0 0
0.88512 116.54924 0 0 0
0.89393 116.80199 0 0 0
0.90273 119.23325 0 0 0
0.91154 123.4491 0 0 0
0.92035 125.89544 0 0 0
0.92916 126.58131 0 0 0
0.93796 127.95198 0 0 0
0.94677 127.72111 0 0 0
0.95558 128.60471 0 0 0
0.96438 129.76826 0 0 0
0.97319 129.57922 0 0 0
0.98200 131.61403 0 0 0
0.99081 135.34497 0 0 0
0.99961 138.13504 0 0 0
1.00842 136.97861 0 0 0
1.01723 140.8006 0 0 0
1.02604 148.76764 0 0 0
1.03484 160.13022 0 0 0
1.04365 166.76416 0 0 0
1.05246 174.59343 0 0 0
1.06126 180.99388 0 0 0
1.07007 189.95905 0 0 0
1.07888 194.59364 0 0 0
1.08769 200.86713 0 0 0
1.09649 207.32021 0 0 0
1.10530 211.93951 0 0 0
1.11411 217.79021 0 0 0
1.12291 222.37505 0 0 0
1.13172 226.63322 0 0 0
1.14053 230.40724 0 0 0
1.14934 233.88441 0 0 0
1.15814 236.66916 0 0 0
1.16695 239.28073 0 0 0
1.17576 241.90485 0 0 0
1.18456 244.04337 0 0 0
1.19337 247.71681 0 0 0
1.20218 250.50537 0 0 0
1.21099 251.53587 0 0 0
1.21979 253.67506 0 0 0
1.22860 255.68398 0 0 0
1.23741 257.77441 0 0 0
1.24621 259.60486 0 0 0
1.25502 262.39676 0 0 0
1.26383 264.14111 0 0 0
1.27264 266.39011 0 0 0
1.28144 268.04987 0 0 0
1.29025 269.78522 0 0 0
1.29906 270.69391 0 0 0
1.30786 271.74585 0 0 0
1.31667 273.41122 0 0 0
1.32548 274.93027 0 0 0
1.33429 276.53915 0 0 0
1.34309 276.81906 0 0 0
1.35190 278.56873 0 0 0
1.36071 281.22311 0 0 0
1.36951 282.85791 0 0 0
1.37832 284.17734 0 0 0
1.38713 285.1297 0 0 0
1.39594 286.57968 0 0 0
1.40474 287.04474 0 0 0
1.41355 289.16006 0 0 0
1.42236 290.14236 0 0 0
1.43116 291.81067 0 0 0
1.43997 292.50775 0 0 0
1.44878 293.22595 0 0 0
1.45759 293.88718 0 0 0
1.46639 294.23074 0 0 0
1.47520 294.29727 0 0 0
1.48401 295.92673 0 0 0
1.49281 297.0419 0 0 0
1.50162 298.54993 0 0 0
1.51043 300.04605 0 0 0
1.51924 301.13257 0 0 0
1.52804 301.69305 0 0 0
1.53685 302.75964 0 0 0
1.54566 303.99957 0 0 0
1.55446 305.4437 0 0 0
1.56327 305.9025 0 0 0
1.57208 307.12793 0 0 0
1.58089 308.30215 0 0 0
1.58969 309.41605 0 0 0
1.59850 310.0368 0 0 0
1.60731 311.00592 0 0 0
1.61612 312.32651 0 0 0
1.62492 311.91513 0 0 0
1.63373 311.86581 0 0 0
1.64254 313.55804 0 0 0
1.65134 316.09604 0 0 0
1.66015 317.10858 0 0 0
1.66896 317.66 0 0 0
1.67777 318.55429 0 0 0
1.68657 318.85904 0 0 0
1.69538 319.75296 0 0 0
1.70419 320.8118 0 0 0
1.71299 322.38315 0 0 0
1.72180 323.41699 0 0 0
1.73061 325.04935 0 0 0
1.73942 324.50052 0 0 0
1.74822 324.55936 0 0 0
1.75703 325.96191 0 0 0
1.76584 327.10776 0 0 0
1.77464 327.04694 0 0 0
1.78345 326.53113 0 0 0
1.79226 327.56406 0 0 0
1.80107 327.95587 0 0 0
1.80987 328.8179 0 0 0
1.81868 329.80417 0 0 0
1.82749 330.72577 0 0 0
1.83629 331.27759 0 0 0
1.84510 332.80908 0 0 0
1.85391 333.31534 0 0 0
1.86272 333.14493 0 0 0
1.87152 333.50894 0 0 0
1.88033 335.13461 0 0 0
1.88914 337.02328 0 0 0
1.89794 338.07892 0 0 0
1.90675 338.36914 0 0 0
1.91556 338.39117 0 0 0
1.92437 338.79425 0 0 0
1.93317 339.25641 0 0 0
1.94198 340.02145 0 0 0
1.95079 340.28284 0 0 0
1.95959 340.9946 0 0 0
1.96840 341.85153 0 0 0
1.97721 341.89966 0 0 0
1.98602 341.90588 0 0 0
1.99482 341.59995 0 0 0
2.00363 342.56851 0 0 0
2.01244 343.79807 0 0 0
2.02124 345.45685 0 0 0
2.03005 346.88876 0 0 0
2.03886 347.42404 0 0 0
2.04767 346.7164 0 0 0
2.05647 346.67661 0 0 0
2.06528 347.39908 0 0 0
2.07409 347.95184 0 0 0
2.08289 349.14902 0 0 0
2.09170 351.24713 0 0 0
2.10051 351.99106 0 0 0
2.10932 351.89853 0 0 0
2.11812 351.99808 0 0 0
2.12693 352.89844 0 0 0
2.13574 353.91486 0 0 0
2.14455 354.19598 0 0 0
2.15335 353.94977 0 0 0
2.16216 354.47739 0 0 0
2.17097 354.39914 0 0 0
2.17977 354.45853 0 0 0
2.18858 355.138 0 0 0
2.19739 356.61072 0 0 0
2.20620 357.53848 0 0 0
2.21500 358.28107 0 0 0
2.22381 358.21164 0 0 0
2.23262 358.95255 0 0 0
2.24142 358.95728 0 0 0
2.25023 360.11749 0 0 0
2.25904 360.13162 0 0 0
2.26785 359.96921 0 0 0
2.27665 360.19226 0 0 0
2.28546 360.15414 0 0 0
2.29427 360.31616 0 0 0
2.30307 360.6937 0 0 0
2.31188 361.42068 0 0 0
2.32069 361.53864 0 0 0
2.32950 362.44427 0 0 0
2.33830 363.74536 0 0 0
2.34711 365.2023 0 0 0
2.35592 366.33917 0 0 0
2.36472 366.46539 0 0 0
2.37353 366.32181 0 0 0
2.38234 366.21439 0 0 0
2.39115 365.80823 0 0 0
2.39995 366.88852 0 0 0
2.40876 367.01199 0 0 0
2.41757 367.32599 0 0 0
2.42637 368.12939 0 0 0
2.43518 368.48184 0 0 0
2.44399 368.70093 0 0 0
2.45280 369.45285 0 0 0
2.46160 369.94437 0 0 0
2.47041 370.93304 0 0 0
2.47922 372.3833 0 0 0
2.48802 373.15094 0 0 0
2.49683 373.57501 0 0 0
2.50564 374.33441 0 0 0
2.51445 374.66852 0 0 0
2.52325 373.47894 0 0 0
2.53206 373.68005 0 0 0
2.54087 374.18655 0 0 0
2.54967 375.04285 0 0 0
2.55848 375.37247 0 0 0
2.56729 375.16272 381.980261 381.952932 0.00266551
2.57610 375.46973 381.814982 381.787459 0.002663331
2.58490 376.03802 381.672218 381.644498 0.002659306
2.59371 377.21268 381.551342 381.523423 0.002651024
2.60252 377.6127 381.451739 381.42362 0.002648216
2.61132 378.47531 381.372804 381.344482 0.00264218
2.62013 379.67627 381.313946 381.285418 0.002633823
2.62894 379.50934 381.27458 381.245845 0.002634981
2.63775 379.34109 381.254138 381.225193 0.00263615
2.64655 379.20926 381.25206 381.222902 0.002637066
2.65536 379.27567 381.267795 381.238423 0.002636605
2.66417 379.65497 381.300807 381.271218 0.002633971
2.67298 380.28885 381.350565 381.320757 0.00262958
2.68178 381.20767 381.416552 381.386522 0.002623242
2.69059 381.65643 381.498261 381.468006 0.002620158
2.69940 381.61813 381.595193 381.56471 0.002620421
2.70820 380.83743 381.70686 381.676147 0.002625792
2.71701 381.12067 381.835388 381.801837 0.002623841
2.72582 382.67383 381.975111 381.941312 0.002613192
2.73463 383.56015 382.128161 382.094109 0.002607153
2.74343 383.94373 382.294089 382.259782 0.002604548
2.75224 383.55002 382.472449 382.437884 0.002607222
2.76105 382.61801 382.662814 382.627988 0.002613573
2.76985 381.67645 382.864762 382.829672 0.00262002
2.77866 382.22656 383.077876 383.042518 0.002616249
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