#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241827.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_7241827
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             2020-10-21T10:50
_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                 94.552(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1421(5)
_cell_length_b                   12.56168(22)
_cell_length_c                   4.4451(3)
_cell_measurement_pressure       2.42e6(5)
_cell_measurement_temperature    293
_cell_volume                     286.22(3)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         2.42e6(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    4.5912
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T10:50|clau1_006rietveld||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           2020-10-21T10:50
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 20 terms:
    711.6(17), 367(9), -448(29), -8.6(9)e2, 1.256(12)e4, 6.63(25)e3, 
    -1.0537(9)e5, -1.266(9)e4, 4.1477(11)e5, -5.518(24)e4, -9.0932(3)e5, 
    3.1221(11)e5, 1.17520(10)e6, -6.3868(14)e5, -8.8473(13)e5, 
    6.6846(27)e5, 3.5422(5)e5, -3.5847(15)e5, -5.692(16)e4, 7.846(31)e4, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.646(19); 0:0:C(4,4) = 1.049(26); 
    0:0:C(6,-2) = 0.105(21); 0:0:C(2,-2) = 0.380(14); 0:0:C(4,-4) = 0.176(18); 
    0:0:C(2,2) = 0.989(15); 0:0:C(4,0) = 0.373(18); 0:0:C(6,-6) = -0.398(25); 
    0:0:C(6,4) = -0.051(25); 0:0:C(4,2) = -0.042(17); 0:0:C(6,2) = 0.299(20); 
    0:0:C(6,-4) = -0.062(23); 0:0:C(6,0) = -0.125(24); 0:0:C(2,0) = 0.479(16); 
    0:0:C(4,-2) = -0.151(17); 
;
_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
    7.5(5)e2, -100(9), 4.7(4), 1.20(12), -18.2(29), 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        0.02139
_pd_proc_ls_prof_wR_expected     0.03543
_pd_proc_ls_prof_wR_factor       0.03361
_refine_ls_goodness_of_fit_all   0.975
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_R_Fsqd_factor         0.76173
_refine_ls_shift/su_max          0.0006
_refine_ls_wR_factor_obs         0.03401
_reflns_d_resolution_high        1.192
_reflns_d_resolution_low         6.281
_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             177
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_006rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        286.221(17)
_cod_database_code               7241827
_refine_ls_r_f_factor            0.15332
_gsas_proc_ls_prof_r_b_factor    0.03803
_gsas_proc_ls_prof_wr_b_factor   0.05162
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 0.2595(13) 0.09607(21) 0.0373(6) 1.000 Uiso 0.0208(14) 4
As2 As 0.3541(11) 0.35465(25) 0.0013(6) 1.000 Uiso 0.0208 4
O3 O 0.4301(21) 0.2183(4) 0.0320(27) 1.000 Uiso 0.0208 4
O4 O 0.6592(20) 0.4084(14) 0.1411(13) 1.000 Uiso 0.0208 4
O5 O -0.0406(24) 0.1512(15) 0.1315(18) 1.000 Uiso 0.0208 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 96.8(8) 1_555 1_555 4_454 yes
O3 As1 O5 96.1(8) 1_555 1_555 1_555 yes
O4 As1 O5 93.2(4) 4_454 1_555 1_555 yes
O3 As2 O4 99.1(8) 1_555 1_555 1_555 yes
O3 As2 O5 87.1(8) 1_555 1_555 4_554 yes
O4 As2 O5 90.8(5) 1_555 1_555 4_554 yes
As1 O3 As2 137.6(6) 1_555 1_555 1_555 yes
As1 O4 As2 120.6(5) 4_555 1_555 1_555 yes
As1 O5 As2 122.6(6) 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 1.770(4) 1_555 1_555 yes
As1 O4 1.797(4) 1_555 4_454 yes
As1 O5 1.771(4) 1_555 1_555 yes
As2 O3 1.760(4) 1_555 1_555 yes
As2 O4 1.774(4) 1_555 1_555 yes
As2 O5 1.772(4) 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 101.78335 0 0 0
0.01320 102.3243 0 0 0
0.02201 103.24665 0 0 0
0.03081 104.60636 0 0 0
0.03961 105.05966 0 0 0
0.04841 105.72053 0 0 0
0.05721 104.62384 0 0 0
0.06602 106.72646 0 0 0
0.07482 109.67107 0 0 0
0.08362 112.11884 0 0 0
0.09242 112.09715 0 0 0
0.10122 111.31848 0 0 0
0.11003 111.13425 0 0 0
0.11883 109.65724 0 0 0
0.12763 109.09651 0 0 0
0.13643 107.7009 0 0 0
0.14523 106.58202 0 0 0
0.15404 107.0385 0 0 0
0.16284 107.22581 0 0 0
0.17164 108.28771 0 0 0
0.18044 108.39333 0 0 0
0.18925 107.55262 0 0 0
0.19805 106.53901 0 0 0
0.20685 106.24509 0 0 0
0.21565 106.90681 0 0 0
0.22445 108.25337 0 0 0
0.23326 108.24582 0 0 0
0.24206 107.32819 0 0 0
0.25086 107.43606 0 0 0
0.25966 108.60125 0 0 0
0.26846 110.17792 0 0 0
0.27727 109.69807 0 0 0
0.28607 109.92343 0 0 0
0.29487 109.93593 0 0 0
0.30367 111.45898 0 0 0
0.31248 111.02677 0 0 0
0.32128 110.15611 0 0 0
0.33008 108.41803 0 0 0
0.33888 107.54334 0 0 0
0.34768 108.17498 0 0 0
0.35649 109.22713 0 0 0
0.36529 110.05588 0 0 0
0.37409 109.62875 0 0 0
0.38289 109.39959 0 0 0
0.39169 110.05015 0 0 0
0.40050 110.45498 0 0 0
0.40930 109.70219 0 0 0
0.41810 108.76964 0 0 0
0.42690 108.82188 0 0 0
0.43570 109.11565 0 0 0
0.44451 109.36022 0 0 0
0.45331 109.75388 0 0 0
0.46211 109.17326 0 0 0
0.47091 108.30596 0 0 0
0.47972 108.67769 0 0 0
0.48852 109.36772 0 0 0
0.49732 110.20985 0 0 0
0.50612 110.48186 0 0 0
0.51492 110.67545 0 0 0
0.52373 109.96757 0 0 0
0.53253 109.4267 0 0 0
0.54133 109.62968 0 0 0
0.55013 110.43462 0 0 0
0.55893 110.86137 0 0 0
0.56774 110.68843 0 0 0
0.57654 110.53437 0 0 0
0.58534 110.42455 0 0 0
0.59414 109.71349 0 0 0
0.60295 109.30515 0 0 0
0.61175 109.51443 0 0 0
0.62055 109.22332 0 0 0
0.62935 109.10814 0 0 0
0.63815 109.8306 0 0 0
0.64696 109.71882 0 0 0
0.65576 109.81966 0 0 0
0.66456 110.47285 0 0 0
0.67336 111.07656 0 0 0
0.68216 111.35526 0 0 0
0.69097 110.96883 0 0 0
0.69977 110.95029 0 0 0
0.70857 110.50186 0 0 0
0.71737 110.31323 0 0 0
0.72617 110.37862 0 0 0
0.73498 110.45741 0 0 0
0.74378 109.99741 0 0 0
0.75258 110.06744 0 0 0
0.76138 110.71551 0 0 0
0.77019 111.67641 0 0 0
0.77899 111.40101 0 0 0
0.78779 111.08402 0 0 0
0.79659 110.52685 0 0 0
0.80539 111.16224 0 0 0
0.81420 112.61707 0 0 0
0.82300 114.1996 0 0 0
0.83180 114.55509 0 0 0
0.84060 114.50665 0 0 0
0.84940 115.67676 0 0 0
0.85821 116.58521 0 0 0
0.86701 117.74602 0 0 0
0.87581 116.95079 0 0 0
0.88461 117.54494 0 0 0
0.89342 118.40592 0 0 0
0.90222 119.52611 0 0 0
0.91102 120.15002 0 0 0
0.91982 121.08029 0 0 0
0.92862 123.87296 0 0 0
0.93743 126.83018 0 0 0
0.94623 129.65625 0 0 0
0.95503 131.00758 0 0 0
0.96383 131.94444 0 0 0
0.97263 131.75914 0 0 0
0.98144 134.09525 0 0 0
0.99024 135.08531 0 0 0
0.99904 137.01309 0 0 0
1.00784 141.25298 0 0 0
1.01664 146.56699 0 0 0
1.02545 150.71777 0 0 0
1.03425 157.68387 0 0 0
1.04305 163.40335 0 0 0
1.05185 171.7803 0 0 0
1.06066 176.9436 0 0 0
1.06946 188.38153 0 0 0
1.07826 195.50006 0 0 0
1.08706 200.97632 0 0 0
1.09586 202.72655 0 0 0
1.10467 207.51176 0 0 0
1.11347 213.54019 0 0 0
1.12227 220.10397 0 0 0
1.13107 225.39577 0 0 0
1.13987 230.10472 0 0 0
1.14868 233.8358 0 0 0
1.15748 236.3447 0 0 0
1.16628 237.49571 0 0 0
1.17508 240.28899 0 0 0
1.18389 242.76814 0 0 0
1.19269 246.39388 0 0 0
1.20149 248.3203 0 0 0
1.21029 250.52132 0 0 0
1.21909 251.91422 0 0 0
1.22790 255.19704 0 0 0
1.23670 257.97113 0 0 0
1.24550 260.37997 0 0 0
1.25430 262.25763 0 0 0
1.26310 264.26025 0 0 0
1.27191 266.31781 0 0 0
1.28071 267.39984 0 0 0
1.28951 269.49231 0 0 0
1.29831 271.517 0 0 0
1.30711 272.63135 0 0 0
1.31592 272.8609 0 0 0
1.32472 274.46222 0 0 0
1.33352 277.63611 0 0 0
1.34232 278.98917 0 0 0
1.35113 279.9808 0 0 0
1.35993 280.72394 0 0 0
1.36873 282.56378 0 0 0
1.37753 284.66461 0 0 0
1.38633 286.35202 0 0 0
1.39514 287.1857 0 0 0
1.40394 287.64032 0 0 0
1.41274 289.52432 0 0 0
1.42154 291.11432 0 0 0
1.43034 292.08026 0 0 0
1.43915 293.25806 0 0 0
1.44795 295.55698 0 0 0
1.45675 297.02792 0 0 0
1.46555 297.64816 0 0 0
1.47436 298.31668 0 0 0
1.48316 299.11795 0 0 0
1.49196 300.51471 0 0 0
1.50076 302.49002 0 0 0
1.50956 303.89716 0 0 0
1.51837 304.55011 0 0 0
1.52717 305.69 0 0 0
1.53597 306.5582 0 0 0
1.54477 306.995 0 0 0
1.55357 307.45462 0 0 0
1.56238 308.29257 0 0 0
1.57118 309.84967 0 0 0
1.57998 310.36823 0 0 0
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1.59758 312.69293 0 0 0
1.60639 314.22729 0 0 0
1.61519 315.49847 0 0 0
1.62399 316.5441 0 0 0
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1.65040 317.78387 0 0 0
1.65920 318.85516 0 0 0
1.66800 319.69321 0 0 0
1.67680 320.83563 0 0 0
1.68561 322.53674 0 0 0
1.69441 322.7692 0 0 0
1.70321 322.69638 0 0 0
1.71201 322.94232 0 0 0
1.72081 323.58133 0 0 0
1.72962 324.08456 0 0 0
1.73842 325.39117 0 0 0
1.74722 326.80347 0 0 0
1.75602 327.58182 0 0 0
1.76483 328.69058 0 0 0
1.77363 329.48633 0 0 0
1.78243 329.74539 0 0 0
1.79123 329.82083 0 0 0
1.80003 331.38638 0 0 0
1.80884 331.97736 0 0 0
1.81764 332.93835 0 0 0
1.82644 333.73459 0 0 0
1.83524 335.37476 0 0 0
1.84404 337.11227 0 0 0
1.85285 337.46725 0 0 0
1.86165 337.84521 0 0 0
1.87045 338.04871 0 0 0
1.87925 339.91415 0 0 0
1.88805 340.30347 0 0 0
1.89686 340.46649 0 0 0
1.90566 340.51236 0 0 0
1.91446 342.08066 0 0 0
1.92326 343.52631 0 0 0
1.93207 343.42526 0 0 0
1.94087 342.68124 0 0 0
1.94967 343.11276 0 0 0
1.95847 344.58215 0 0 0
1.96727 345.85202 0 0 0
1.97608 346.17331 0 0 0
1.98488 345.8418 0 0 0
1.99368 346.10345 0 0 0
2.00248 347.46442 0 0 0
2.01128 347.99683 0 0 0
2.02009 348.61203 0 0 0
2.02889 348.51529 0 0 0
2.03769 349.65649 0 0 0
2.04649 350.18857 0 0 0
2.05530 350.72211 0 0 0
2.06410 351.61166 0 0 0
2.07290 352.08017 0 0 0
2.08170 352.64621 0 0 0
2.09050 352.78769 0 0 0
2.09931 353.95242 0 0 0
2.10811 354.65393 0 0 0
2.11691 355.86194 0 0 0
2.12571 356.78366 0 0 0
2.13451 356.4873 0 0 0
2.14332 356.75864 0 0 0
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2.16092 358.33694 0 0 0
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2.17852 358.35657 0 0 0
2.18733 358.23865 0 0 0
2.19613 358.80029 0 0 0
2.20493 360.82556 0 0 0
2.21373 361.55008 0 0 0
2.22254 361.51889 0 0 0
2.23134 361.91861 0 0 0
2.24014 363.3602 0 0 0
2.24894 364.00168 0 0 0
2.25774 364.4068 0 0 0
2.26655 365.11469 0 0 0
2.27535 365.67865 0 0 0
2.28415 366.15717 0 0 0
2.29295 366.79361 0 0 0
2.30175 366.21021 0 0 0
2.31056 366.57935 0 0 0
2.31936 366.36774 0 0 0
2.32816 366.86841 0 0 0
2.33696 367.64651 0 0 0
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2.36337 371.63818 0 0 0
2.37217 371.45285 0 0 0
2.38097 370.98608 0 0 0
2.38978 371.69601 0 0 0
2.39858 373.43295 0 0 0
2.40738 374.36267 0 0 0
2.41618 373.39514 0 0 0
2.42498 373.07693 0 0 0
2.43379 373.06821 0 0 0
2.44259 374.33914 0 0 0
2.45139 374.65851 0 0 0
2.46019 374.65872 0 0 0
2.46899 374.80386 0 0 0
2.47780 375.56604 0 0 0
2.48660 376.32797 0 0 0
2.49540 376.4761 0 0 0
2.50420 377.24521 0 0 0
2.51301 378.15909 0 0 0
2.52181 378.72104 0 0 0
2.53061 378.38486 0 0 0
2.53941 377.70407 0 0 0
2.54821 378.24863 0 0 0
2.55702 378.95541 0 0 0
2.56582 379.40744 0 0 0
2.57462 379.96933 0 0 0
2.58342 380.95059 0 0 0
2.59222 381.18454 0 0 0
2.60103 380.86664 0 0 0
2.60983 381.69437 0 0 0
2.61863 382.5213 0 0 0
2.62743 382.48328 0 0 0
2.63624 382.79321 0 0 0
2.64504 383.87592 0 0 0
2.65384 384.27673 0 0 0
2.66264 383.62067 390.717389 390.684358 0.002606742
2.67144 383.98764 390.348994 390.315611 0.00260425
2.68025 384.27972 390.020135 389.986395 0.002602271
2.68905 384.95541 389.729496 389.695391 0.002597703
2.69785 385.86786 389.475811 389.441335 0.002591561
2.70665 386.06195 389.257827 389.222972 0.002590258
2.71545 386.06815 389.0743 389.039059 0.002590216
2.72426 386.72287 388.92402 388.888386 0.002585831
2.73306 387.25235 388.80578 388.769746 0.002582295
2.74186 387.56104 388.718409 388.681966 0.002580239
2.75066 387.62646 388.66075 388.62389 0.002579803
2.75946 387.73523 388.631669 388.594384 0.00257908
2.76827 388.32645 388.630049 388.592331 0.002575153
2.77707 388.91507 388.654801 388.616641 0.002571255
2.78587 389.26828 388.704851 388.666239 0.002568922
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