#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:39:59 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1111 $
#$URL: svn://crystallography.net/testcod/cif/7/20/00/7200008.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_7200008
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             2020-10-21T11:14
_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                 94.593(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0087(6)
_cell_length_b                   12.31139(20)
_cell_length_c                   4.3629(4)
_cell_measurement_pressure       5.17e6(5)
_cell_measurement_temperature    293
_cell_volume                     268.17(4)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         5.17e6(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    4.9002
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T11:14|clau1_009rietveld||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           2020-10-21T11:14
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 15 terms:
    785.8(18), 487(8), -1.9(3)e2, -1.70(6)e3, 1.72(17)e3, 5.70(12)e3, 
    -1.391(23)e4, -5414(29), 4.657(10)e4, -7.15(11)e3, -7.709(20)e4, 
    1.585(9)e4, 6.280(23)e4, -7.57(12)e3, -2.011(24)e4, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.183(25); 0:0:C(4,4) = 0.839(29); 
    0:0:C(6,-2) = 0.074(31); 0:0:C(2,-2) = 0.408(17); 0:0:C(4,-4) = 0.222(23); 
    0:0:C(2,2) = 0.763(18); 0:0:C(4,0) = 0.366(25); 0:0:C(6,-6) = -0.33(3); 
    0:0:C(6,4) = 0.247(31); 0:0:C(4,2) = -0.047(22); 0:0:C(6,2) = 0.129(27); 
    0:0:C(6,-4) = 0.020(26); 0:0:C(6,0) = 0.19(3); 0:0:C(2,0) = 0.855(19); 
    0:0:C(4,-2) = -0.059(20); 
;
_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
    4.3(6)e2, -83(11), 5.2(5), 54.90(12), 18.7(30), 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        0.01887
_pd_proc_ls_prof_wR_expected     0.03422
_pd_proc_ls_prof_wR_factor       0.03256
_refine_ls_goodness_of_fit_all   0.969
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_R_Fsqd_factor         0.26562
_refine_ls_shift/su_max          0.0005
_refine_ls_wR_factor_obs         0.03274
_reflns_d_resolution_high        1.002
_reflns_d_resolution_low         6.156
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             276
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_009rietveld
_cod_original_cell_volume        268.169(18)
_cod_database_code               7200008
_refine_ls_r_f_factor            0.10430
_gsas_proc_ls_prof_r_b_factor    0.04018
_gsas_proc_ls_prof_wr_b_factor   0.06293
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 0.2645(14) 0.09326(23) 0.0464(7) 1.000 Uiso 0.0025(10) 4
As2 As 0.3387(10) 0.35418(26) 0.0156(9) 1.000 Uiso 0.0025 4
O3 O 0.424(4) 0.2191(6) 0.126(5) 1.000 Uiso 0.0025 4
O4 O 0.6423(29) 0.4145(15) 0.1541(23) 1.000 Uiso 0.0025 4
O5 O -0.0438(29) 0.1378(20) 0.1510(28) 1.000 Uiso 0.0025 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 110.7(10) 1_555 1_555 4_454 yes
O3 As1 O5 94.0(11) 1_555 1_555 1_555 yes
O4 As1 O5 91.5(7) 4_454 1_555 1_555 yes
O3 As2 O4 96.8(8) 1_555 1_555 1_555 yes
O3 As2 O5 102.1(14) 1_555 1_555 4_554 yes
O4 As2 O5 86.8(7) 1_555 1_555 4_554 yes
As1 O3 As2 132.3(9) 1_555 1_555 1_555 yes
As1 O4 As2 122.1(8) 4_555 1_555 1_555 yes
As1 O5 As2 129.1(9) 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 1.766(9) 1_555 1_555 yes
As1 O4 1.773(8) 1_555 4_454 yes
As1 O5 1.734(9) 1_555 1_555 yes
As2 O3 1.774(9) 1_555 1_555 yes
As2 O4 1.756(9) 1_555 1_555 yes
As2 O5 1.743(8) 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 101.96779 0 0 0
0.01320 103.2094 0 0 0
0.02201 103.15934 0 0 0
0.03081 103.89492 0 0 0
0.03961 107.76778 0 0 0
0.04841 108.02039 0 0 0
0.05721 107.09109 0 0 0
0.06602 103.20508 0 0 0
0.07482 103.08594 0 0 0
0.08362 104.26283 0 0 0
0.09242 106.02371 0 0 0
0.10122 106.59052 0 0 0
0.11003 107.58009 0 0 0
0.11883 109.50938 0 0 0
0.12763 109.1133 0 0 0
0.13643 108.0558 0 0 0
0.14523 106.11562 0 0 0
0.15404 105.00819 0 0 0
0.16284 106.52422 0 0 0
0.17164 107.27776 0 0 0
0.18044 108.30508 0 0 0
0.18925 108.13286 0 0 0
0.19805 109.26132 0 0 0
0.20685 109.33853 0 0 0
0.21565 108.8606 0 0 0
0.22445 107.27562 0 0 0
0.23326 106.8908 0 0 0
0.24206 106.5947 0 0 0
0.25086 107.6922 0 0 0
0.25966 108.99576 0 0 0
0.26846 108.76656 0 0 0
0.27727 107.28078 0 0 0
0.28607 106.66967 0 0 0
0.29487 107.66994 0 0 0
0.30367 108.04945 0 0 0
0.31248 109.64555 0 0 0
0.32128 111.64771 0 0 0
0.33008 112.37835 0 0 0
0.33888 112.49126 0 0 0
0.34768 112.52763 0 0 0
0.35649 111.20336 0 0 0
0.36529 109.69016 0 0 0
0.37409 109.10336 0 0 0
0.38289 109.51525 0 0 0
0.39169 109.45005 0 0 0
0.40050 109.96912 0 0 0
0.40930 110.61887 0 0 0
0.41810 110.94144 0 0 0
0.42690 110.40607 0 0 0
0.43570 111.28844 0 0 0
0.44451 111.6206 0 0 0
0.45331 112.10887 0 0 0
0.46211 111.04123 0 0 0
0.47091 110.7681 0 0 0
0.47972 110.76339 0 0 0
0.48852 110.99457 0 0 0
0.49732 111.56732 0 0 0
0.50612 111.79297 0 0 0
0.51492 111.17152 0 0 0
0.52373 109.86125 0 0 0
0.53253 109.41673 0 0 0
0.54133 109.31521 0 0 0
0.55013 109.50679 0 0 0
0.55893 109.88685 0 0 0
0.56774 110.47197 0 0 0
0.57654 110.81369 0 0 0
0.58534 111.1884 0 0 0
0.59414 111.25317 0 0 0
0.60295 112.2943 0 0 0
0.61175 112.54176 0 0 0
0.62055 112.54774 0 0 0
0.62935 112.6379 0 0 0
0.63815 112.4983 0 0 0
0.64696 111.45451 0 0 0
0.65576 110.4605 0 0 0
0.66456 109.54501 0 0 0
0.67336 108.94782 0 0 0
0.68216 108.94092 0 0 0
0.69097 109.37196 0 0 0
0.69977 109.87595 0 0 0
0.70857 110.10729 0 0 0
0.71737 109.90191 0 0 0
0.72617 109.66831 0 0 0
0.73498 109.22251 0 0 0
0.74378 109.07408 0 0 0
0.75258 110.04635 0 0 0
0.76138 112.32545 0 0 0
0.77019 113.73949 0 0 0
0.77899 114.103 0 0 0
0.78779 113.42011 0 0 0
0.79659 113.83018 0 0 0
0.80539 113.59641 0 0 0
0.81420 112.39915 0 0 0
0.82300 112.6929 0 0 0
0.83180 113.11629 0 0 0
0.84060 113.81612 0 0 0
0.84940 113.7803 0 0 0
0.85821 113.9057 0 0 0
0.86701 113.19244 0 0 0
0.87581 113.76401 0 0 0
0.88461 115.98639 0 0 0
0.89342 117.76283 0 0 0
0.90222 118.86081 0 0 0
0.91102 117.78085 0 0 0
0.91982 121.04022 0 0 0
0.92862 124.05293 0 0 0
0.93743 126.75634 0 0 0
0.94623 125.2317 0 0 0
0.95503 126.97208 0 0 0
0.96383 130.29276 0 0 0
0.97263 132.78917 0 0 0
0.98144 133.96408 0 0 0
0.99024 134.32977 0 0 0
0.99904 136.81177 0 0 0
1.00784 143.55115 0 0 0
1.01664 149.46054 0 0 0
1.02545 156.19478 0 0 0
1.03425 163.2606 0 0 0
1.04305 169.47488 0 0 0
1.05185 175.13896 0 0 0
1.06066 178.41501 0 0 0
1.06946 186.50024 0 0 0
1.07826 190.60065 0 0 0
1.08706 197.28627 0 0 0
1.09586 203.32254 0 0 0
1.10467 209.55055 0 0 0
1.11347 214.11972 0 0 0
1.12227 219.70726 0 0 0
1.13107 225.33594 0 0 0
1.13987 230.60239 0 0 0
1.14868 235.01459 0 0 0
1.15748 237.49411 0 0 0
1.16628 240.15741 0 0 0
1.17508 241.70837 0 0 0
1.18389 243.82358 0 0 0
1.19269 245.69191 0 0 0
1.20149 248.47272 0 0 0
1.21029 252.98941 0 0 0
1.21909 255.96233 0 0 0
1.22790 256.99405 0 0 0
1.23670 259.33087 0 0 0
1.24550 260.9173 0 0 0
1.25430 263.06201 0 0 0
1.26310 263.82471 0 0 0
1.27191 266.99667 0 0 0
1.28071 267.99872 0 0 0
1.28951 269.12885 0 0 0
1.29831 270.84445 0 0 0
1.30711 273.86356 0 0 0
1.31592 275.78574 0 0 0
1.32472 276.23587 0 0 0
1.33352 277.24261 0 0 0
1.34232 278.63449 0 0 0
1.35113 280.0293 0 0 0
1.35993 281.66025 0 0 0
1.36873 283.78598 0 0 0
1.37753 286.09836 0 0 0
1.38633 288.18723 0 0 0
1.39514 289.96991 0 0 0
1.40394 290.91989 0 0 0
1.41274 291.91577 0 0 0
1.42154 291.70197 0 0 0
1.43034 292.25604 0 0 0
1.43915 293.87302 0 0 0
1.44795 294.77301 0 0 0
1.45675 296.31509 0 0 0
1.46555 298.53076 0 0 0
1.47436 299.83102 0 0 0
1.48316 298.97665 0 0 0
1.49196 298.9704 0 0 0
1.50076 299.74905 0 0 0
1.50956 301.89246 0 0 0
1.51837 303.37411 0 0 0
1.52717 303.86911 0 0 0
1.53597 304.36063 0 0 0
1.54477 305.49738 0 0 0
1.55357 307.26675 0 0 0
1.56238 308.95114 0 0 0
1.57118 309.38599 0 0 0
1.57998 309.51581 0 0 0
1.58878 309.78424 0 0 0
1.59758 310.68817 0 0 0
1.60639 311.72122 0 0 0
1.61519 312.12689 0 0 0
1.62399 312.49869 0 0 0
1.63279 313.86823 0 0 0
1.64160 316.38504 0 0 0
1.65040 318.52579 0 0 0
1.65920 319.13101 0 0 0
1.66800 318.67432 0 0 0
1.67680 318.45013 0 0 0
1.68561 319.64383 0 0 0
1.69441 320.47272 0 0 0
1.70321 321.12833 0 0 0
1.71201 321.64771 0 0 0
1.72081 323.46194 0 0 0
1.72962 324.91403 0 0 0
1.73842 325.48227 0 0 0
1.74722 325.74957 0 0 0
1.75602 326.17203 0 0 0
1.76483 327.85745 0 0 0
1.77363 329.65237 0 0 0
1.78243 330.52359 0 0 0
1.79123 330.7561 0 0 0
1.80003 330.284 0 0 0
1.80884 329.66702 0 0 0
1.81764 330.50052 0 0 0
1.82644 331.68399 0 0 0
1.83524 331.88217 0 0 0
1.84404 333.2561 0 0 0
1.85285 334.75745 0 0 0
1.86165 335.79599 0 0 0
1.87045 335.52917 0 0 0
1.87925 335.73709 0 0 0
1.88805 336.33118 0 0 0
1.89686 337.16119 0 0 0
1.90566 337.63379 0 0 0
1.91446 339.16882 0 0 0
1.92326 339.267 0 0 0
1.93207 339.03989 0 0 0
1.94087 340.29684 0 0 0
1.94967 341.85181 0 0 0
1.95847 343.67188 0 0 0
1.96727 343.93246 0 0 0
1.97608 344.94315 0 0 0
1.98488 345.56821 0 0 0
1.99368 346.58371 0 0 0
2.00248 346.14841 0 0 0
2.01128 346.03674 0 0 0
2.02009 346.41888 0 0 0
2.02889 347.58981 0 0 0
2.03769 348.25378 0 0 0
2.04649 348.43735 0 0 0
2.05530 349.28015 0 0 0
2.06410 350.54077 0 0 0
2.07290 350.80176 0 0 0
2.08170 351.64276 0 0 0
2.09050 352.07037 0 0 0
2.09931 352.99109 0 0 0
2.10811 353.06464 0 0 0
2.11691 354.37366 0 0 0
2.12571 354.89447 0 0 0
2.13451 355.13739 0 0 0
2.14332 355.2605 0 0 0
2.15212 355.25055 0 0 0
2.16092 355.32922 0 0 0
2.16972 356.63989 0 0 0
2.17852 357.71951 0 0 0
2.18733 358.06689 0 0 0
2.19613 357.46478 0 0 0
2.20493 357.72693 0 0 0
2.21373 358.07718 0 0 0
2.22254 359.23505 0 0 0
2.23134 359.94928 0 0 0
2.24014 361.32806 0 0 0
2.24894 361.82953 0 0 0
2.25774 361.93445 0 0 0
2.26655 362.0636 0 0 0
2.27535 362.58942 0 0 0
2.28415 363.09741 0 0 0
2.29295 363.31931 0 0 0
2.30175 363.83215 0 0 0
2.31056 364.31177 0 0 0
2.31936 365.33292 0 0 0
2.32816 365.93069 0 0 0
2.33696 366.28009 0 0 0
2.34576 366.28577 0 0 0
2.35457 365.69659 0 0 0
2.36337 366.69736 0 0 0
2.37217 367.46582 0 0 0
2.38097 367.71896 0 0 0
2.38978 368.45633 0 0 0
2.39858 369.00833 0 0 0
2.40738 369.66779 0 0 0
2.41618 369.59628 0 0 0
2.42498 369.77988 0 0 0
2.43379 370.33765 0 0 0
2.44259 371.94159 0 0 0
2.45139 372.53818 0 0 0
2.46019 372.65265 0 0 0
2.46899 373.17596 0 0 0
2.47780 373.24734 0 0 0
2.48660 374.51877 0 0 0
2.49540 375.79111 0 0 0
2.50420 375.81592 0 0 0
2.51301 375.21521 0 0 0
2.52181 375.16428 0 0 0
2.53061 376.08188 0 0 0
2.53941 376.34348 0 0 0
2.54821 376.37473 0 0 0
2.55702 376.90085 0 0 0
2.56582 377.17062 0 0 0
2.57462 377.39328 0 0 0
2.58342 377.41663 0 0 0
2.59222 377.40387 0 0 0
2.60103 377.74109 0 0 0
2.60983 378.2373 0 0 0
2.61863 378.86713 0 0 0
2.62743 379.14578 0 0 0
2.63624 378.62518 0 0 0
2.64504 378.32437 0 0 0
2.65384 379.72125 0 0 0
2.66264 382.00757 0 0 0
2.67144 382.70703 0 0 0
2.68025 383.0054 0 0 0
2.68905 383.3541 0 0 0
2.69785 383.90106 0 0 0
2.70665 384.26035 0 0 0
2.71545 384.35397 0 0 0
2.72426 383.83798 0 0 0
2.73306 383.84131 0 0 0
2.74186 384.72223 0 0 0
2.75066 384.80847 0 0 0
2.75946 385.2171 0 0 0
2.76827 385.95822 0 0 0
2.77707 386.6377 0 0 0
2.78587 386.70834 0 0 0
2.79467 387.55362 0 0 0
2.80348 387.34277 0 0 0
2.81228 387.47815 0 0 0
2.82108 387.33936 385.372841 385.354723 0.002581715
2.82988 387.54828 385.946673 385.928413 0.002580324
2.83868 387.72095 386.506498 386.488096 0.002579175
2.84749 388.76782 387.052744 387.034197 0.002572229
2.85629 389.90207 387.585847 387.567154 0.002564747
2.86509 389.73575 388.106228 388.087387 0.002565841
2.87389 390.16516 388.614303 388.595311 0.002563017
2.88269 390.26636 389.110489 389.091345 0.002562353
2.89150 390.62775 389.595182 389.575884 0.002559982
2.90030 391.14157 390.068762 390.049309 0.002556619
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