#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241840.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_7241840
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             2020-10-22T09:33
_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                 94.711(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7371(3)
_cell_length_b                   11.82822(30)
_cell_length_c                   4.16968(24)
_cell_measurement_pressure       1.609e7(5)
_cell_measurement_temperature    293
_cell_volume                     232.84(2)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         1.609e7(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    5.6437
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-22T09:33|clau1_016rietveld||id09b
_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           2020-10-22T09:33
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 30 terms:
    890.9(9), 575(4), 848(10), -1.066(4)e4, -7.289(4)e4, 3.0948(10)e5, 
    1.70875(5)e6, -5.81267(5)e6, -2.189691(4)e7, 6.810419(10)e7, 
    1.70279153(17)e8, -5.1116394(4)e8, -8.4971461(5)e8, 2.53689117(6)e9, 
    2.83569757(5)e9, -8.57689258(10)e9, -6.506691178(28)e9, 2.018352589(8)e10, 
    1.0406196855(18)e10, -3.3398760689(25)e10, -1.158467337(5)e10, 
    3.873559204(6)e10, 8.80284481(6)e9, -3.084163377(11)e10, 
    -4.35365505(5)e9, 1.606518972(11)e10, 1.262985214(10)e9, 
    -4.932287156(27)e9, -1.6300944(9)e8, 6.7694865(16)e8, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(2,-2) = -0.115(11); 0:0:C(2,0) = 0.287(11); 
    0:0:C(2,2) = 0.374(12); 0:0:C(4,-4) = -0.265(16); 0:0:C(4,-2) = -0.202(17); 
    0:0:C(4,0) = -0.087(13); 0:0:C(4,2) = -0.092(15); 0:0:C(4,4) = 0.381(17); 
    0:0:C(6,-6) = 0.008(21); 0:0:C(6,-4) = -0.084(16); 0:0:C(6,-2) = -0.092(22); 
    0:0:C(6,0) = -0.295(20); 0:0:C(6,2) = 0.072(21); 0:0:C(6,4) = -0.043(19); 
    0:0:C(6,6) = -0.128(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
    1.15(18)e3, -141(30), 9.0(15), 154.43(29), 31(7), 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        0.00635
_pd_proc_ls_prof_wR_expected     0.03435
_pd_proc_ls_prof_wR_factor       0.00989
_refine_ls_goodness_of_fit_all   0.292
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_R_Fsqd_factor         0.05286
_refine_ls_shift/su_max          0.0002
_refine_ls_wR_factor_obs         0.00989
_reflns_d_resolution_high        0.879
_reflns_d_resolution_low         5.914
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             361
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_016rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        232.844(12)
_cod_database_code               7241840
_refine_ls_r_f_factor            0.03038
_gsas_proc_ls_prof_r_b_factor    0.01115
_gsas_proc_ls_prof_wr_b_factor   0.02561
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 0.2818(6) 0.08769(19) 0.0676(7) 1.000 Uiso 0.0044(11) 4
As2 As 0.3223(5) 0.35802(21) 0.0296(7) 1.000 Uiso 0.0044 4
O3 O 0.4591(13) 0.21959(27) 0.0810(32) 1.000 Uiso 0.0044 4
O4 O 0.6612(13) 0.4138(9) 0.1533(11) 1.000 Uiso 0.0044 4
O5 O -0.0668(15) 0.1293(14) 0.1362(13) 1.000 Uiso 0.0044 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 98.8(6) 1_555 1_555 4_454 yes
O3 As1 O5 101.3(7) 1_555 1_555 1_555 yes
O4 As1 O5 85.98(30) 4_454 1_555 1_555 yes
O3 As2 O4 89.7(4) 1_555 1_555 1_555 yes
O3 As2 O5 93.3(8) 1_555 1_555 4_554 yes
O4 As2 O5 84.7(3) 1_555 1_555 4_554 yes
As1 O3 As2 130.1(4) 1_555 1_555 1_555 yes
As1 O4 As2 119.4(3) 4_555 1_555 1_555 yes
As1 O5 As2 121.7(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 1.7704(28) 1_555 1_555 yes
As1 O4 1.7746(28) 1_555 4_454 yes
As1 O5 1.7690(28) 1_555 1_555 yes
As2 O3 1.7675(28) 1_555 1_555 yes
As2 O4 1.7728(28) 1_555 1_555 yes
As2 O5 1.7694(28) 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 107.75108 0 0 0
0.01320 108.54211 0 0 0
0.02201 108.17374 0 0 0
0.03081 106.15993 0 0 0
0.03961 104.45514 0 0 0
0.04841 103.31006 0 0 0
0.05721 102.56638 0 0 0
0.06602 101.58092 0 0 0
0.07482 102.01049 0 0 0
0.08362 102.40111 0 0 0
0.09242 104.80543 0 0 0
0.10122 105.22634 0 0 0
0.11003 104.48672 0 0 0
0.11883 104.79964 0 0 0
0.12763 105.69397 0 0 0
0.13643 107.20174 0 0 0
0.14523 109.0219 0 0 0
0.15404 112.08065 0 0 0
0.16284 112.42067 0 0 0
0.17164 109.28347 0 0 0
0.18044 108.68594 0 0 0
0.18925 107.97119 0 0 0
0.19805 106.20763 0 0 0
0.20685 105.7574 0 0 0
0.21565 106.02465 0 0 0
0.22445 107.84001 0 0 0
0.23326 109.74282 0 0 0
0.24206 110.39722 0 0 0
0.25086 110.68694 0 0 0
0.25966 109.38561 0 0 0
0.26846 109.73376 0 0 0
0.27727 109.62036 0 0 0
0.28607 110.99065 0 0 0
0.29487 110.16995 0 0 0
0.30367 110.22374 0 0 0
0.31248 111.13649 0 0 0
0.32128 112.27939 0 0 0
0.33008 113.00645 0 0 0
0.33888 113.08012 0 0 0
0.34768 113.27007 0 0 0
0.35649 112.24192 0 0 0
0.36529 112.31813 0 0 0
0.37409 111.88613 0 0 0
0.38289 111.91282 0 0 0
0.39169 112.0389 0 0 0
0.40050 112.90716 0 0 0
0.40930 113.19648 0 0 0
0.41810 113.01541 0 0 0
0.42690 111.93633 0 0 0
0.43570 111.74146 0 0 0
0.44451 111.98407 0 0 0
0.45331 111.67451 0 0 0
0.46211 111.05241 0 0 0
0.47091 112.2476 0 0 0
0.47972 112.60271 0 0 0
0.48852 111.32698 0 0 0
0.49732 110.32323 0 0 0
0.50612 110.87949 0 0 0
0.51492 110.96875 0 0 0
0.52373 110.92505 0 0 0
0.53253 110.48537 0 0 0
0.54133 109.99883 0 0 0
0.55013 110.18255 0 0 0
0.55893 111.25217 0 0 0
0.56774 111.96506 0 0 0
0.57654 111.63033 0 0 0
0.58534 111.06818 0 0 0
0.59414 110.03263 0 0 0
0.60295 110.3914 0 0 0
0.61175 110.98837 0 0 0
0.62055 111.05203 0 0 0
0.62935 110.42471 0 0 0
0.63815 110.1176 0 0 0
0.64696 109.7342 0 0 0
0.65576 109.9818 0 0 0
0.66456 110.61607 0 0 0
0.67336 110.68476 0 0 0
0.68216 111.1069 0 0 0
0.69097 111.85219 0 0 0
0.69977 112.19557 0 0 0
0.70857 111.98454 0 0 0
0.71737 112.19837 0 0 0
0.72617 112.02582 0 0 0
0.73498 112.19144 0 0 0
0.74378 111.98128 0 0 0
0.75258 112.3677 0 0 0
0.76138 112.4603 0 0 0
0.77019 113.35229 0 0 0
0.77899 113.90072 0 0 0
0.78779 114.33303 0 0 0
0.79659 114.05229 0 0 0
0.80539 113.41315 0 0 0
0.81420 111.97289 0 0 0
0.82300 112.7485 0 0 0
0.83180 113.64659 0 0 0
0.84060 114.41408 0 0 0
0.84940 115.07836 0 0 0
0.85821 114.56661 0 0 0
0.86701 114.88599 0 0 0
0.87581 116.38628 0 0 0
0.88461 118.39961 0 0 0
0.89342 117.97363 0 0 0
0.90222 118.0604 0 0 0
0.91102 118.72357 0 0 0
0.91982 119.28777 0 0 0
0.92862 120.83405 0 0 0
0.93743 123.39874 0 0 0
0.94623 127.28095 0 0 0
0.95503 130.8251 0 0 0
0.96383 133.79494 0 0 0
0.97263 136.15591 0 0 0
0.98144 135.15581 0 0 0
0.99024 136.37677 0 0 0
0.99904 136.48801 0 0 0
1.00784 143.15115 0 0 0
1.01664 150.79364 0 0 0
1.02545 156.56824 0 0 0
1.03425 160.10651 0 0 0
1.04305 167.56047 0 0 0
1.05185 178.20537 0 0 0
1.06066 184.51894 0 0 0
1.06946 190.43477 0 0 0
1.07826 196.04416 0 0 0
1.08706 200.72244 0 0 0
1.09586 204.26631 0 0 0
1.10467 208.71016 0 0 0
1.11347 214.2845 0 0 0
1.12227 220.40044 0 0 0
1.13107 227.81422 0 0 0
1.13987 234.20825 0 0 0
1.14868 236.41164 0 0 0
1.15748 237.01286 0 0 0
1.16628 238.84453 0 0 0
1.17508 242.04543 0 0 0
1.18389 244.89101 0 0 0
1.19269 247.63042 0 0 0
1.20149 249.28145 0 0 0
1.21029 251.21864 0 0 0
1.21909 254.11708 0 0 0
1.22790 257.12125 0 0 0
1.23670 259.06134 0 0 0
1.24550 260.37723 0 0 0
1.25430 260.72488 0 0 0
1.26310 261.76346 0 0 0
1.27191 263.79297 0 0 0
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1.29831 267.29431 0 0 0
1.30711 269.65152 0 0 0
1.31592 271.85431 0 0 0
1.32472 273.48935 0 0 0
1.33352 274.73767 0 0 0
1.34232 275.83566 0 0 0
1.35113 278.00757 0 0 0
1.35993 280.60458 0 0 0
1.36873 282.23209 0 0 0
1.37753 284.18445 0 0 0
1.38633 284.01102 0 0 0
1.39514 284.72678 0 0 0
1.40394 285.82437 0 0 0
1.41274 288.63483 0 0 0
1.42154 288.84558 0 0 0
1.43034 288.9241 0 0 0
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1.50956 298.50964 0 0 0
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1.61519 308.38425 0 0 0
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1.69441 317.38315 0 0 0
1.70321 319.26685 0 0 0
1.71201 320.12119 0 0 0
1.72081 320.44406 0 0 0
1.72962 320.81149 0 0 0
1.73842 320.65756 0 0 0
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1.75602 319.21628 0 0 0
1.76483 319.53537 0 0 0
1.77363 321.0174 0 0 0
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1.84404 329.5531 0 0 0
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1.86165 330.42532 0 0 0
1.87045 330.08478 0 0 0
1.87925 330.5694 0 0 0
1.88805 331.34857 0 0 0
1.89686 331.54556 0 0 0
1.90566 331.48721 0 0 0
1.91446 332.12192 0 0 0
1.92326 333.59555 0 0 0
1.93207 334.37692 0 0 0
1.94087 334.4595 0 0 0
1.94967 334.733 0 0 0
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2.00248 338.91943 0 0 0
2.01128 339.21933 0 0 0
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2.02889 339.38181 0 0 0
2.03769 339.65704 0 0 0
2.04649 340.1373 0 0 0
2.05530 341.10193 0 0 0
2.06410 342.23727 0 0 0
2.07290 342.02631 0 0 0
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2.42498 362.65509 0 0 0
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2.46019 364.17184 0 0 0
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2.47780 363.60876 0 0 0
2.48660 364.75925 0 0 0
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2.50420 366.00034 0 0 0
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2.57462 369.04709 0 0 0
2.58342 369.88699 0 0 0
2.59222 370.4256 0 0 0
2.60103 370.58908 0 0 0
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2.61863 371.03433 0 0 0
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2.70665 374.15228 0 0 0
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2.76827 376.70526 0 0 0
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2.78587 377.39767 0 0 0
2.79467 377.38541 0 0 0
2.80348 377.74918 0 0 0
2.81228 378.10663 0 0 0
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