#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241848.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_7241848
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             2020-10-21T15:01
_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                 94.7608(29)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7416(4)
_cell_length_b                   11.8243(7)
_cell_length_c                   4.17264(27)
_cell_measurement_pressure       1.56e7(5)
_cell_measurement_temperature    293
_cell_volume                     233.14(3)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         1.56e7(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    5.6365
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T15:01|clau1_026rietveld||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           2020-10-21T15:01
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 30 terms:
    745.9(8), 557(3), -1068(8), -13103(20), 48765(20), 348470(28), 
    -1.010676(7)e6, -4.756807(19)e6, 1.2323925(14)e7, 3.6971648(12)e7, 
    -9.4418331(16)e7, -1.74953793(27)e8, 4.74190954(11)e8, 5.19097326(27)e8, 
    -1.618008836(7)e9, -9.38853749(14)e8, 3.843190559(10)e9, 
    8.36972643(9)e8, -6.425634724(16)e9, 3.02799796(23)e8, 7.538210314(18)e9, 
    -1.86195107(3)e9, -6.076327299(15)e9, 2.442511784(31)e9, 
    3.205986024(7)e9, -1.682993155(18)e9, -9.97196398(10)e8, 
    6.22795730(12)e8, 1.38646700(29)e8, -9.797599(5)e7, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.004(24); 0:0:C(4,4) = 0.104(23); 
    0:0:C(6,-2) = -0.092(31); 0:0:C(2,-2) = 0.036(16); 0:0:C(4,-4) = -0.184(20); 
    0:0:C(2,2) = 0.491(17); 0:0:C(4,0) = -0.282(18); 0:0:C(6,-6) = -0.195(31); 
    0:0:C(6,4) = -0.154(28); 0:0:C(4,2) = -0.290(22); 0:0:C(6,2) = -0.206(30); 
    0:0:C(6,-4) = 0.221(22); 0:0:C(6,0) = 0.124(25); 0:0:C(2,0) = -0.554(15); 
    0:0:C(4,-2) = -0.082(21); 
;
_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
    6.8(4)e3, -1.03(7)e3, 43.7(30), 3.0(4), -16(10), 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        0.00800
_pd_proc_ls_prof_wR_expected     0.03585
_pd_proc_ls_prof_wR_factor       0.01244
_refine_ls_goodness_of_fit_all   0.354
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_R_Fsqd_factor         0.04872
_refine_ls_shift/su_max          0.0041
_refine_ls_wR_factor_obs         0.01247
_reflns_d_resolution_high        1.111
_reflns_d_resolution_low         5.912
_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             178
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_026rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        233.138(16)
_cod_database_code               7241848
_refine_ls_r_f_factor            0.03164
_gsas_proc_ls_prof_r_b_factor    0.01404
_gsas_proc_ls_prof_wr_b_factor   0.02344
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 0.2788(8) 0.0879(3) 0.0698(7) 1.000 Uiso 0.0186(17) 4
As2 As 0.3252(6) 0.3559(3) 0.0253(7) 1.000 Uiso 0.0186 4
O3 O 0.4587(20) 0.2185(4) 0.102(4) 1.000 Uiso 0.0186 4
O4 O 0.6630(19) 0.4109(14) 0.1550(13) 1.000 Uiso 0.0186 4
O5 O -0.0740(18) 0.1232(21) 0.1320(13) 1.000 Uiso 0.0186 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 100.2(8) 1_555 1_555 4_454 yes
O3 As1 O5 103.9(9) 1_555 1_555 1_555 yes
O4 As1 O5 85.4(3) 4_454 1_555 1_555 yes
O3 As2 O4 88.9(6) 1_555 1_555 1_555 yes
O3 As2 O5 100.2(13) 1_555 1_555 4_554 yes
O4 As2 O5 85.7(4) 1_555 1_555 4_554 yes
As1 O3 As2 128.9(5) 1_555 1_555 1_555 yes
As1 O4 As2 120.1(4) 4_555 1_555 1_555 yes
As1 O5 As2 120.2(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 1.764(3) 1_555 1_555 yes
As1 O4 1.772(3) 1_555 4_454 yes
As1 O5 1.764(3) 1_555 1_555 yes
As2 O3 1.764(3) 1_555 1_555 yes
As2 O4 1.771(3) 1_555 1_555 yes
As2 O5 1.765(3) 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 124.16972 0 0 0
0.01321 111.33566 0 0 0
0.02202 108.20241 0 0 0
0.03083 107.10738 0 0 0
0.03963 107.01357 0 0 0
0.04844 106.77811 0 0 0
0.05725 104.99239 0 0 0
0.06605 104.85293 0 0 0
0.07486 104.28889 0 0 0
0.08367 105.68941 0 0 0
0.09248 107.29428 0 0 0
0.10128 107.74294 0 0 0
0.11009 106.61575 0 0 0
0.11890 104.74076 0 0 0
0.12770 103.72319 0 0 0
0.13651 105.34244 0 0 0
0.14532 106.76791 0 0 0
0.15413 106.47036 0 0 0
0.16293 103.93961 0 0 0
0.17174 103.74291 0 0 0
0.18055 104.27935 0 0 0
0.18935 105.16558 0 0 0
0.19816 104.38638 0 0 0
0.20697 104.35272 0 0 0
0.21578 105.04668 0 0 0
0.22458 104.9155 0 0 0
0.23339 104.89202 0 0 0
0.24220 105.20867 0 0 0
0.25100 106.18934 0 0 0
0.25981 107.13743 0 0 0
0.26862 108.22717 0 0 0
0.27743 108.10294 0 0 0
0.28623 107.04726 0 0 0
0.29504 106.62101 0 0 0
0.30385 105.79842 0 0 0
0.31265 106.6786 0 0 0
0.32146 107.54917 0 0 0
0.33027 107.76569 0 0 0
0.33908 107.8623 0 0 0
0.34788 109.92097 0 0 0
0.35669 109.60223 0 0 0
0.36550 108.77838 0 0 0
0.37430 108.09919 0 0 0
0.38311 107.99489 0 0 0
0.39192 107.99817 0 0 0
0.40073 107.57295 0 0 0
0.40953 107.53783 0 0 0
0.41834 107.78593 0 0 0
0.42715 108.88917 0 0 0
0.43595 108.18546 0 0 0
0.44476 107.46317 0 0 0
0.45357 106.59052 0 0 0
0.46238 106.26481 0 0 0
0.47118 107.00126 0 0 0
0.47999 108.45405 0 0 0
0.48880 108.7411 0 0 0
0.49760 108.33224 0 0 0
0.50641 108.2033 0 0 0
0.51522 108.10565 0 0 0
0.52403 108.64016 0 0 0
0.53283 107.51949 0 0 0
0.54164 106.80864 0 0 0
0.55045 106.39429 0 0 0
0.55926 107.17299 0 0 0
0.56806 108.77785 0 0 0
0.57687 109.16843 0 0 0
0.58568 108.73083 0 0 0
0.59448 108.18847 0 0 0
0.60329 107.60002 0 0 0
0.61210 107.87949 0 0 0
0.62091 107.92808 0 0 0
0.62971 108.24601 0 0 0
0.63852 108.75884 0 0 0
0.64733 109.38297 0 0 0
0.65613 109.6188 0 0 0
0.66494 109.3803 0 0 0
0.67375 108.63649 0 0 0
0.68256 108.63633 0 0 0
0.69136 108.67507 0 0 0
0.70017 109.33539 0 0 0
0.70898 109.92534 0 0 0
0.71778 109.46384 0 0 0
0.72659 109.15599 0 0 0
0.73540 109.4883 0 0 0
0.74421 109.67324 0 0 0
0.75301 108.48287 0 0 0
0.76182 107.37689 0 0 0
0.77063 107.6042 0 0 0
0.77943 108.17052 0 0 0
0.78824 108.76766 0 0 0
0.79705 109.48983 0 0 0
0.80586 111.24642 0 0 0
0.81466 112.25864 0 0 0
0.82347 112.41402 0 0 0
0.83228 112.03281 0 0 0
0.84108 112.52889 0 0 0
0.84989 112.91677 0 0 0
0.85870 112.93005 0 0 0
0.86751 114.86724 0 0 0
0.87631 115.29353 0 0 0
0.88512 115.01779 0 0 0
0.89393 115.44888 0 0 0
0.90273 117.56387 0 0 0
0.91154 119.50494 0 0 0
0.92035 120.48084 0 0 0
0.92916 122.21043 0 0 0
0.93796 122.43846 0 0 0
0.94677 125.83862 0 0 0
0.95558 127.25677 0 0 0
0.96438 128.92937 0 0 0
0.97319 127.41518 0 0 0
0.98200 128.4548 0 0 0
0.99081 131.43071 0 0 0
0.99961 134.26128 0 0 0
1.00842 134.89731 0 0 0
1.01723 138.71013 0 0 0
1.02604 143.26054 0 0 0
1.03484 151.80351 0 0 0
1.04365 159.54222 0 0 0
1.05246 169.31123 0 0 0
1.06126 174.33513 0 0 0
1.07007 183.87453 0 0 0
1.07888 188.71744 0 0 0
1.08769 195.20796 0 0 0
1.09649 201.88977 0 0 0
1.10530 207.64641 0 0 0
1.11411 214.35339 0 0 0
1.12291 220.4388 0 0 0
1.13172 224.49292 0 0 0
1.14053 227.5108 0 0 0
1.14934 231.78822 0 0 0
1.15814 236.4915 0 0 0
1.16695 238.75381 0 0 0
1.17576 241.5 0 0 0
1.18456 242.66959 0 0 0
1.19337 244.92334 0 0 0
1.20218 246.38329 0 0 0
1.21099 248.58432 0 0 0
1.21979 250.8598 0 0 0
1.22860 252.69928 0 0 0
1.23741 254.44066 0 0 0
1.24621 256.82278 0 0 0
1.25502 258.7446 0 0 0
1.26383 259.53314 0 0 0
1.27264 260.7377 0 0 0
1.28144 262.8754 0 0 0
1.29025 264.68436 0 0 0
1.29906 265.64478 0 0 0
1.30786 268.00781 0 0 0
1.31667 270.77686 0 0 0
1.32548 272.035 0 0 0
1.33429 274.10394 0 0 0
1.34309 275.90369 0 0 0
1.35190 277.37421 0 0 0
1.36071 278.11603 0 0 0
1.36951 278.69849 0 0 0
1.37832 280.26111 0 0 0
1.38713 280.15555 0 0 0
1.39594 281.43735 0 0 0
1.40474 282.46896 0 0 0
1.41355 283.96838 0 0 0
1.42236 285.38904 0 0 0
1.43116 287.03769 0 0 0
1.43997 288.28397 0 0 0
1.44878 289.27344 0 0 0
1.45759 289.47647 0 0 0
1.46639 290.98416 0 0 0
1.47520 292.78683 0 0 0
1.48401 293.34552 0 0 0
1.49281 293.375 0 0 0
1.50162 295.27939 0 0 0
1.51043 296.98376 0 0 0
1.51924 297.73529 0 0 0
1.52804 298.56497 0 0 0
1.53685 299.55975 0 0 0
1.54566 300.62967 0 0 0
1.55446 301.66241 0 0 0
1.56327 302.59888 0 0 0
1.57208 303.08945 0 0 0
1.58089 303.97546 0 0 0
1.58969 304.94193 0 0 0
1.59850 305.79782 0 0 0
1.60731 306.59271 0 0 0
1.61612 308.07443 0 0 0
1.62492 309.08948 0 0 0
1.63373 310.34863 0 0 0
1.64254 311.22504 0 0 0
1.65134 311.11993 0 0 0
1.66015 311.48105 0 0 0
1.66896 311.31375 0 0 0
1.67777 312.15298 0 0 0
1.68657 313.97482 0 0 0
1.69538 315.35538 0 0 0
1.70419 315.12964 0 0 0
1.71299 315.02325 0 0 0
1.72180 315.36627 0 0 0
1.73061 316.72791 0 0 0
1.73942 318.36203 0 0 0
1.74822 319.59961 0 0 0
1.75703 320.24283 0 0 0
1.76584 320.25604 0 0 0
1.77464 321.0455 0 0 0
1.78345 321.09534 0 0 0
1.79226 320.94885 0 0 0
1.80107 321.56409 0 0 0
1.80987 322.31503 0 0 0
1.81868 323.63107 0 0 0
1.82749 325.51038 0 0 0
1.83629 326.58591 0 0 0
1.84510 326.88177 0 0 0
1.85391 328.26443 0 0 0
1.86272 329.3483 0 0 0
1.87152 329.36584 0 0 0
1.88033 329.41946 0 0 0
1.88914 329.45438 0 0 0
1.89794 329.44403 0 0 0
1.90675 329.95273 0 0 0
1.91556 330.48358 0 0 0
1.92437 330.96909 0 0 0
1.93317 332.92609 0 0 0
1.94198 333.49283 0 0 0
1.95079 333.92136 0 0 0
1.95959 334.32336 0 0 0
1.96840 335.87604 0 0 0
1.97721 336.12439 0 0 0
1.98602 336.22699 0 0 0
1.99482 337.02209 0 0 0
2.00363 337.56616 0 0 0
2.01244 338.45493 0 0 0
2.02124 337.78888 0 0 0
2.03005 338.6734 0 0 0
2.03886 340.61438 0 0 0
2.04767 341.53122 0 0 0
2.05647 341.95251 0 0 0
2.06528 342.20035 0 0 0
2.07409 343.21741 0 0 0
2.08289 344.48981 0 0 0
2.09170 345.95966 0 0 0
2.10051 345.8175 0 0 0
2.10932 345.63361 0 0 0
2.11812 345.25287 0 0 0
2.12693 345.98849 0 0 0
2.13574 346.25925 0 0 0
2.14455 346.97867 0 0 0
2.15335 346.62936 0 0 0
2.16216 347.41708 0 0 0
2.17097 348.81366 0 0 0
2.17977 349.79178 0 0 0
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2.19739 350.86288 0 0 0
2.20620 351.90738 0 0 0
2.21500 352.6698 0 0 0
2.22381 353.55325 0 0 0
2.23262 353.08438 0 0 0
2.24142 352.98758 0 0 0
2.25023 352.9653 0 0 0
2.25904 353.99545 0 0 0
2.26785 354.77368 0 0 0
2.27665 354.81549 0 0 0
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2.30307 356.23795 0 0 0
2.31188 357.24445 0 0 0
2.32069 357.30823 0 0 0
2.32950 357.3847 0 0 0
2.33830 357.14545 0 0 0
2.34711 357.54495 0 0 0
2.35592 358.15033 0 0 0
2.36472 359.26926 0 0 0
2.37353 360.00125 0 0 0
2.38234 360.53275 0 0 0
2.39115 361.45276 0 0 0
2.39995 362.6225 0 0 0
2.40876 363.20709 0 0 0
2.41757 363.67764 0 0 0
2.42637 363.58899 0 0 0
2.43518 363.82047 0 0 0
2.44399 363.75067 0 0 0
2.45280 363.45749 0 0 0
2.46160 363.65494 0 0 0
2.47041 364.12497 0 0 0
2.47922 364.32181 0 0 0
2.48802 364.68262 0 0 0
2.49683 365.34424 0 0 0
2.50564 366.21146 0 0 0
2.51445 366.81769 0 0 0
2.52325 367.40781 367.46338 367.361453 0.002721771
2.53206 367.63159 367.273645 367.171287 0.002720114
2.54087 367.05515 367.262649 367.159856 0.002724386
2.54967 367.01199 367.400504 367.297274 0.002724707
2.55848 367.83167 367.660694 367.557023 0.002718635
2.56729 369.34146 368.019766 367.915652 0.002707522
2.57610 370.33713 368.45708 368.352518 0.002700242
2.58490 370.51105 368.954548 368.849535 0.002698975
2.59371 370.3541 369.496422 369.390956 0.002700119
2.60252 370.71088 370.069061 369.963137 0.00269752
2.61132 371.54935 370.66898 370.554376 0.002691433
2.62013 372.22549 371.269759 371.154664 0.002686544
2.62894 372.41937 371.871207 371.755618 0.002685145
2.63775 371.59299 372.466279 372.350191 0.002691116
2.64655 371.47452 373.049239 372.932649 0.002691975
2.65536 372.15021 373.615447 373.498351 0.002687087
2.66417 373.40054 374.16127 374.043664 0.002678089
2.67298 373.75626 374.683967 374.565848 0.00267554
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