#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241838.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_7241838
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             2020-10-21T15:18
_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                 94.5756(23)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.07859(27)
_cell_length_b                   12.4595(4)
_cell_length_c                   4.41318(20)
_cell_measurement_pressure       3.55e6(5)
_cell_measurement_temperature    293
_cell_volume                     278.36(2)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         3.55e6(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    4.7208
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T15:18|clau1_029rietveld||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           2020-10-21T15:18
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 20 terms:
    764.1(6), 297(4), 569(16), 4.26(6)e3, -1.557(11)e4, -5.710(30)e4, 
    1.5029(25)e5, 3.315(5)e5, -7.2673(9)e5, -1.05190(7)e6, 1.97033(22)e6, 
    1.9913(5)e6, -3.14721(7)e6, -2.31231(26)e6, 2.94678(20)e6, 
    1.6149(3)e6, -1.49795(23)e6, -6.219(5)e5, 3.1940(23)e5, 1.013(5)e5, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.085(18); 0:0:C(4,4) = 0.095(22); 
    0:0:C(6,-2) = 0.091(23); 0:0:C(2,-2) = -0.012(11); 0:0:C(4,-4) = -0.029(18); 
    0:0:C(2,2) = 0.505(13); 0:0:C(4,0) = -0.312(17); 0:0:C(6,-6) = -0.221(23); 
    0:0:C(6,4) = -0.054(22); 0:0:C(4,2) = -0.130(18); 0:0:C(6,2) = -0.196(21); 
    0:0:C(6,-4) = 0.153(19); 0:0:C(6,0) = -0.078(22); 0:0:C(2,0) = -0.118(12); 
    0:0:C(4,-2) = -0.113(15); 
;
_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
    1.09(10)e3, -210(16), 11.1(8), 1.76(29), 34(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        0.00600
_pd_proc_ls_prof_wR_expected     0.03573
_pd_proc_ls_prof_wR_factor       0.00981
_refine_ls_goodness_of_fit_all   0.279
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_R_Fsqd_factor         0.05251
_refine_ls_shift/su_max          0.0007
_refine_ls_wR_factor_obs         0.00982
_reflns_d_resolution_high        1.074
_reflns_d_resolution_low         6.230
_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_029rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        278.360(11)
_cod_database_code               7241838
_refine_ls_r_f_factor            0.03257
_gsas_proc_ls_prof_r_b_factor    0.01157
_gsas_proc_ls_prof_wr_b_factor   0.02416
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 0.2722(8) 0.09360(23) 0.0456(6) 1.000 Uiso 0.0061(14) 4
As2 As 0.3459(6) 0.35536(28) 0.0090(6) 1.000 Uiso 0.0061 4
O3 O 0.4274(20) 0.2204(3) 0.099(3) 1.000 Uiso 0.0061 4
O4 O 0.6504(16) 0.4098(11) 0.1592(11) 1.000 Uiso 0.0061 4
O5 O -0.0517(14) 0.1248(17) 0.1384(12) 1.000 Uiso 0.0061 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 105.5(7) 1_555 1_555 4_454 yes
O3 As1 O5 100.7(8) 1_555 1_555 1_555 yes
O4 As1 O5 88.2(3) 4_454 1_555 1_555 yes
O3 As2 O4 95.6(5) 1_555 1_555 1_555 yes
O3 As2 O5 105.1(10) 1_555 1_555 4_554 yes
O4 As2 O5 88.8(4) 1_555 1_555 4_554 yes
As1 O3 As2 136.3(5) 1_555 1_555 1_555 yes
As1 O4 As2 125.5(4) 4_555 1_555 1_555 yes
As1 O5 As2 126.2(4) 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 1.7725(27) 1_555 1_555 yes
As1 O4 1.7678(27) 1_555 4_454 yes
As1 O5 1.7694(27) 1_555 1_555 yes
As2 O3 1.7701(27) 1_555 1_555 yes
As2 O4 1.7685(27) 1_555 1_555 yes
As2 O5 1.7731(27) 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 100.75845 0 0 0
0.01321 110.62768 0 0 0
0.02202 109.40588 0 0 0
0.03083 109.69585 0 0 0
0.03963 110.99357 0 0 0
0.04844 110.91217 0 0 0
0.05725 107.62251 0 0 0
0.06605 106.5927 0 0 0
0.07486 107.58067 0 0 0
0.08367 108.31599 0 0 0
0.09248 108.42114 0 0 0
0.10128 106.03639 0 0 0
0.11009 107.02193 0 0 0
0.11890 107.33437 0 0 0
0.12770 106.86934 0 0 0
0.13651 107.37309 0 0 0
0.14532 107.54374 0 0 0
0.15413 107.28796 0 0 0
0.16293 106.91314 0 0 0
0.17174 106.59943 0 0 0
0.18055 106.10571 0 0 0
0.18935 105.31667 0 0 0
0.19816 103.71181 0 0 0
0.20697 104.49519 0 0 0
0.21578 105.45851 0 0 0
0.22458 106.37366 0 0 0
0.23339 107.92869 0 0 0
0.24220 109.30499 0 0 0
0.25100 110.10573 0 0 0
0.25981 109.63831 0 0 0
0.26862 109.33415 0 0 0
0.27743 109.09738 0 0 0
0.28623 109.96307 0 0 0
0.29504 110.36289 0 0 0
0.30385 110.43073 0 0 0
0.31265 110.31303 0 0 0
0.32146 109.70024 0 0 0
0.33027 108.73019 0 0 0
0.33908 108.15937 0 0 0
0.34788 108.45841 0 0 0
0.35669 107.88749 0 0 0
0.36550 109.00582 0 0 0
0.37430 110.13367 0 0 0
0.38311 110.66382 0 0 0
0.39192 109.92699 0 0 0
0.40073 110.39819 0 0 0
0.40953 110.60381 0 0 0
0.41834 111.22238 0 0 0
0.42715 112.22823 0 0 0
0.43595 112.60011 0 0 0
0.44476 111.07389 0 0 0
0.45357 109.72212 0 0 0
0.46238 108.3295 0 0 0
0.47118 108.33279 0 0 0
0.47999 108.56266 0 0 0
0.48880 109.01538 0 0 0
0.49760 109.24879 0 0 0
0.50641 109.83434 0 0 0
0.51522 109.28172 0 0 0
0.52403 109.19344 0 0 0
0.53283 108.37974 0 0 0
0.54164 107.86329 0 0 0
0.55045 108.06152 0 0 0
0.55926 108.59525 0 0 0
0.56806 108.74227 0 0 0
0.57687 108.7486 0 0 0
0.58568 108.42285 0 0 0
0.59448 108.23148 0 0 0
0.60329 107.73553 0 0 0
0.61210 107.06027 0 0 0
0.62091 107.55668 0 0 0
0.62971 108.36401 0 0 0
0.63852 108.75269 0 0 0
0.64733 109.65694 0 0 0
0.65613 110.78925 0 0 0
0.66494 111.24673 0 0 0
0.67375 111.19603 0 0 0
0.68256 110.66197 0 0 0
0.69136 110.83573 0 0 0
0.70017 111.63578 0 0 0
0.70898 111.56534 0 0 0
0.71778 110.90141 0 0 0
0.72659 110.20465 0 0 0
0.73540 109.43844 0 0 0
0.74421 109.4985 0 0 0
0.75301 109.94555 0 0 0
0.76182 110.23193 0 0 0
0.77063 110.87274 0 0 0
0.77943 111.67504 0 0 0
0.78824 111.69198 0 0 0
0.79705 111.07571 0 0 0
0.80586 111.11874 0 0 0
0.81466 110.88461 0 0 0
0.82347 112.46339 0 0 0
0.83228 113.77583 0 0 0
0.84108 114.59903 0 0 0
0.84989 115.62339 0 0 0
0.85870 115.34979 0 0 0
0.86751 115.69702 0 0 0
0.87631 116.03985 0 0 0
0.88512 117.0688 0 0 0
0.89393 118.39039 0 0 0
0.90273 119.17799 0 0 0
0.91154 120.29529 0 0 0
0.92035 121.91985 0 0 0
0.92916 121.56551 0 0 0
0.93796 121.49149 0 0 0
0.94677 120.31722 0 0 0
0.95558 119.39126 0 0 0
0.96438 117.4484 0 0 0
0.97319 118.61462 0 0 0
0.98200 120.63895 0 0 0
0.99081 123.84518 0 0 0
0.99961 125.931 0 0 0
1.00842 128.74002 0 0 0
1.01723 135.41801 0 0 0
1.02604 138.17719 0 0 0
1.03484 145.31287 0 0 0
1.04365 155.64018 0 0 0
1.05246 168.62816 0 0 0
1.06126 173.51508 0 0 0
1.07007 183.24454 0 0 0
1.07888 188.02678 0 0 0
1.08769 192.70276 0 0 0
1.09649 198.8213 0 0 0
1.10530 206.37006 0 0 0
1.11411 215.25081 0 0 0
1.12291 221.61661 0 0 0
1.13172 226.93608 0 0 0
1.14053 229.89061 0 0 0
1.14934 233.21228 0 0 0
1.15814 237.34462 0 0 0
1.16695 239.93504 0 0 0
1.17576 241.33112 0 0 0
1.18456 242.92418 0 0 0
1.19337 246.54175 0 0 0
1.20218 249.16672 0 0 0
1.21099 250.21651 0 0 0
1.21979 252.69705 0 0 0
1.22860 255.16264 0 0 0
1.23741 257.82544 0 0 0
1.24621 259.09204 0 0 0
1.25502 260.73001 0 0 0
1.26383 263.03229 0 0 0
1.27264 266.51035 0 0 0
1.28144 268.14215 0 0 0
1.29025 270.11221 0 0 0
1.29906 271.414 0 0 0
1.30786 272.74707 0 0 0
1.31667 272.43729 0 0 0
1.32548 273.55313 0 0 0
1.33429 276.11404 0 0 0
1.34309 278.5903 0 0 0
1.35190 278.97681 0 0 0
1.36071 279.93207 0 0 0
1.36951 281.01053 0 0 0
1.37832 282.75214 0 0 0
1.38713 283.86115 0 0 0
1.39594 285.32477 0 0 0
1.40474 286.18869 0 0 0
1.41355 287.10849 0 0 0
1.42236 288.06326 0 0 0
1.43116 289.8877 0 0 0
1.43997 291.67068 0 0 0
1.44878 292.9064 0 0 0
1.45759 293.76559 0 0 0
1.46639 294.41879 0 0 0
1.47520 296.59479 0 0 0
1.48401 297.81161 0 0 0
1.49281 299.72321 0 0 0
1.50162 300.18961 0 0 0
1.51043 300.66223 0 0 0
1.51924 302.28802 0 0 0
1.52804 303.9614 0 0 0
1.53685 304.1524 0 0 0
1.54566 303.57166 0 0 0
1.55446 304.9671 0 0 0
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1.62492 313.67932 0 0 0
1.63373 314.99185 0 0 0
1.64254 316.03107 0 0 0
1.65134 317.16022 0 0 0
1.66015 317.88321 0 0 0
1.66896 318.10776 0 0 0
1.67777 316.94052 0 0 0
1.68657 317.72974 0 0 0
1.69538 318.63385 0 0 0
1.70419 319.07254 0 0 0
1.71299 319.65045 0 0 0
1.72180 320.73267 0 0 0
1.73061 321.29028 0 0 0
1.73942 322.66498 0 0 0
1.74822 324.34271 0 0 0
1.75703 325.81647 0 0 0
1.76584 326.05722 0 0 0
1.77464 326.19681 0 0 0
1.78345 326.36609 0 0 0
1.79226 327.33981 0 0 0
1.80107 328.45157 0 0 0
1.80987 329.78818 0 0 0
1.81868 330.83304 0 0 0
1.82749 330.96793 0 0 0
1.83629 332.26303 0 0 0
1.84510 332.21997 0 0 0
1.85391 332.06985 0 0 0
1.86272 331.86603 0 0 0
1.87152 333.76355 0 0 0
1.88033 334.89963 0 0 0
1.88914 335.06747 0 0 0
1.89794 335.733 0 0 0
1.90675 337.54041 0 0 0
1.91556 338.73251 0 0 0
1.92437 338.78897 0 0 0
1.93317 339.59833 0 0 0
1.94198 339.93262 0 0 0
1.95079 340.88605 0 0 0
1.95959 341.54132 0 0 0
1.96840 342.38651 0 0 0
1.97721 341.43564 0 0 0
1.98602 342.02594 0 0 0
1.99482 343.37051 0 0 0
2.00363 344.00229 0 0 0
2.01244 344.46686 0 0 0
2.02124 345.49713 0 0 0
2.03005 345.62421 0 0 0
2.03886 345.84439 0 0 0
2.04767 346.36423 0 0 0
2.05647 347.27109 0 0 0
2.06528 348.19067 0 0 0
2.07409 348.58121 0 0 0
2.08289 349.05484 0 0 0
2.09170 350.1001 0 0 0
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2.13574 353.00003 0 0 0
2.14455 352.94528 0 0 0
2.15335 352.6705 0 0 0
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2.23262 358.85309 0 0 0
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2.41757 369.62979 0 0 0
2.42637 369.64209 0 0 0
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2.47922 371.83383 0 0 0
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2.49683 372.77155 0 0 0
2.50564 374.02359 0 0 0
2.51445 374.11099 0 0 0
2.52325 374.6626 0 0 0
2.53206 375.08716 0 0 0
2.54087 375.04828 0 0 0
2.54967 374.52151 0 0 0
2.55848 375.6008 0 0 0
2.56729 376.13785 0 0 0
2.57610 376.34857 0 0 0
2.58490 376.93185 0 0 0
2.59371 377.49939 0 0 0
2.60252 377.30475 0 0 0
2.61132 377.8598 0 0 0
2.62013 378.64902 0 0 0
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2.65536 380.29605 0 0 0
2.66417 380.81998 0 0 0
2.67298 381.15921 0 0 0
2.68178 382.11514 0 0 0
2.69059 382.66177 0 0 0
2.69940 383.05887 0 0 0
2.70820 382.92065 0 0 0
2.71701 382.67871 0 0 0
2.72582 383.46268 0 0 0
2.73463 384.07364 0 0 0
2.74343 384.65372 0 0 0
2.75224 384.73608 0 0 0
2.76105 384.51599 0 0 0
2.76985 384.42838 0 0 0
2.77866 384.43869 0 0 0
2.78747 385.50772 0 0 0
2.79628 385.92923 0 0 0
2.80508 386.0506 0 0 0
2.81389 386.3812 0 0 0
2.82270 387.22983 0 0 0
2.83150 387.57712 0 0 0
2.84031 387.58322 0 0 0
2.84912 387.7106 0 0 0
2.85793 388.77673 0 0 0
2.86673 390.0437 0 0 0
2.87554 389.73416 0 0 0
2.88435 390.04166 0 0 0
2.89315 390.39496 0 0 0
2.90196 390.7785 0 0 0
2.91077 391.18732 0 0 0
2.91958 391.58624 0 0 0
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