#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241839.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_7241839
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             2020-10-21T13:57
_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                 94.7902(27)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6442(3)
_cell_length_b                   11.6134(4)
_cell_length_c                   4.07822(22)
_cell_measurement_pressure       2.276e7(5)
_cell_measurement_temperature    293
_cell_volume                     219.19(2)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         2.276e7(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    5.9953
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T13:57|clau1_019rietveld||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           2020-10-21T13:57
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 15 terms:
    755.3(9), 400(4), -193(16), -692(31), 2.11(8)e3, 6.38(6)e3, 
    -1.331(10)e4, -23835(12), 3.657(5)e4, 4.032(5)e4, -5.012(9)e4, 
    -3.210(4)e4, 3.382(11)e4, 9.81(6)e3, -8.97(11)e3, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.110(18); 0:0:C(4,4) = 0.347(17); 
    0:0:C(6,-2) = 0.062(22); 0:0:C(2,-2) = 0.051(12); 0:0:C(4,-4) = -0.146(16); 
    0:0:C(2,2) = 0.402(12); 0:0:C(4,0) = -0.377(15); 0:0:C(6,-6) = -0.140(22); 
    0:0:C(6,4) = -0.240(21); 0:0:C(4,2) = -0.378(16); 0:0:C(6,2) = -0.051(21); 
    0:0:C(6,-4) = 0.086(16); 0:0:C(6,0) = -0.057(19); 0:0:C(2,0) = -0.274(11); 
    0:0:C(4,-2) = -0.084(18); 
;
_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
    4.22(25)e3, -6.6(4)e2, 29.9(18), 3.26(29), 8(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        0.00884
_pd_proc_ls_prof_wR_expected     0.03534
_pd_proc_ls_prof_wR_factor       0.01352
_refine_ls_goodness_of_fit_all   0.390
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_R_Fsqd_factor         0.03647
_refine_ls_shift/su_max          0.0014
_refine_ls_wR_factor_obs         0.01360
_reflns_d_resolution_high        1.075
_reflns_d_resolution_low         5.807
_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             184
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_019rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        219.188(9)
_cod_database_code               7241839
_refine_ls_r_f_factor            0.02254
_gsas_proc_ls_prof_r_b_factor    0.01478
_gsas_proc_ls_prof_wr_b_factor   0.02477
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 0.2825(7) 0.08471(22) 0.0748(6) 1.000 Uiso 0.0079(12) 4
As2 As 0.3174(5) 0.35722(27) 0.0292(6) 1.000 Uiso 0.0079 4
O3 O 0.4602(17) 0.2186(3) 0.100(3) 1.000 Uiso 0.0079 4
O4 O 0.6514(18) 0.4239(10) 0.1564(14) 1.000 Uiso 0.0079 4
O5 O -0.0801(15) 0.1221(15) 0.1234(13) 1.000 Uiso 0.0079 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 103.2(6) 1_555 1_555 4_454 yes
O3 As1 O5 102.9(6) 1_555 1_555 1_555 yes
O4 As1 O5 82.4(3) 4_454 1_555 1_555 yes
O3 As2 O4 92.5(5) 1_555 1_555 1_555 yes
O3 As2 O5 98.7(9) 1_555 1_555 4_554 yes
O4 As2 O5 85.3(3) 1_555 1_555 4_554 yes
As1 O3 As2 129.2(4) 1_555 1_555 1_555 yes
As1 O4 As2 118.7(4) 4_555 1_555 1_555 yes
As1 O5 As2 118.0(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 1.759(4) 1_555 1_555 yes
As1 O4 1.766(4) 1_555 4_454 yes
As1 O5 1.766(4) 1_555 1_555 yes
As2 O3 1.756(4) 1_555 1_555 yes
As2 O4 1.772(4) 1_555 1_555 yes
As2 O5 1.776(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 108.56238 0 0 0
0.01320 105.6742 0 0 0
0.02201 105.97122 0 0 0
0.03081 105.56593 0 0 0
0.03961 104.96508 0 0 0
0.04841 104.65704 0 0 0
0.05721 105.29057 0 0 0
0.06602 105.11808 0 0 0
0.07482 103.98846 0 0 0
0.08362 104.24463 0 0 0
0.09242 105.46873 0 0 0
0.10122 107.29554 0 0 0
0.11003 107.96948 0 0 0
0.11883 107.0472 0 0 0
0.12763 104.48574 0 0 0
0.13643 103.19267 0 0 0
0.14523 102.83678 0 0 0
0.15404 104.03154 0 0 0
0.16284 104.47717 0 0 0
0.17164 104.15057 0 0 0
0.18044 103.72358 0 0 0
0.18925 103.85849 0 0 0
0.19805 105.15442 0 0 0
0.20685 105.01537 0 0 0
0.21565 105.968 0 0 0
0.22445 106.26803 0 0 0
0.23326 106.13245 0 0 0
0.24206 105.22614 0 0 0
0.25086 106.50852 0 0 0
0.25966 108.46779 0 0 0
0.26846 109.12488 0 0 0
0.27727 108.71268 0 0 0
0.28607 107.92706 0 0 0
0.29487 108.36202 0 0 0
0.30367 108.22986 0 0 0
0.31248 108.66679 0 0 0
0.32128 109.46313 0 0 0
0.33008 109.67529 0 0 0
0.33888 109.07983 0 0 0
0.34768 108.38263 0 0 0
0.35649 107.09619 0 0 0
0.36529 108.1059 0 0 0
0.37409 109.16544 0 0 0
0.38289 108.87514 0 0 0
0.39169 107.41896 0 0 0
0.40050 108.30423 0 0 0
0.40930 108.33077 0 0 0
0.41810 108.9987 0 0 0
0.42690 108.36639 0 0 0
0.43570 108.7835 0 0 0
0.44451 108.49641 0 0 0
0.45331 108.39822 0 0 0
0.46211 107.88007 0 0 0
0.47091 106.55833 0 0 0
0.47972 105.7188 0 0 0
0.48852 105.49575 0 0 0
0.49732 106.89581 0 0 0
0.50612 108.09106 0 0 0
0.51492 109.19527 0 0 0
0.52373 109.0592 0 0 0
0.53253 108.81855 0 0 0
0.54133 108.06443 0 0 0
0.55013 107.89927 0 0 0
0.55893 108.15273 0 0 0
0.56774 108.01586 0 0 0
0.57654 108.08515 0 0 0
0.58534 108.16534 0 0 0
0.59414 108.79286 0 0 0
0.60295 108.73172 0 0 0
0.61175 109.3441 0 0 0
0.62055 109.23632 0 0 0
0.62935 109.54756 0 0 0
0.63815 109.21485 0 0 0
0.64696 109.76171 0 0 0
0.65576 110.06131 0 0 0
0.66456 109.8401 0 0 0
0.67336 109.17464 0 0 0
0.68216 109.00216 0 0 0
0.69097 109.36903 0 0 0
0.69977 109.47163 0 0 0
0.70857 109.49057 0 0 0
0.71737 109.74869 0 0 0
0.72617 110.48663 0 0 0
0.73498 111.29036 0 0 0
0.74378 111.62447 0 0 0
0.75258 112.07484 0 0 0
0.76138 111.79097 0 0 0
0.77019 110.94129 0 0 0
0.77899 110.97435 0 0 0
0.78779 110.52331 0 0 0
0.79659 110.92474 0 0 0
0.80539 111.47697 0 0 0
0.81420 111.99084 0 0 0
0.82300 112.37794 0 0 0
0.83180 112.68162 0 0 0
0.84060 112.51654 0 0 0
0.84940 111.78715 0 0 0
0.85821 111.91814 0 0 0
0.86701 112.55602 0 0 0
0.87581 112.92494 0 0 0
0.88461 115.36749 0 0 0
0.89342 118.6445 0 0 0
0.90222 120.14384 0 0 0
0.91102 118.90803 0 0 0
0.91982 117.75785 0 0 0
0.92862 118.01474 0 0 0
0.93743 121.45532 0 0 0
0.94623 123.98097 0 0 0
0.95503 122.92755 0 0 0
0.96383 122.21278 0 0 0
0.97263 122.72551 0 0 0
0.98144 123.03294 0 0 0
0.99024 120.52274 0 0 0
0.99904 120.08214 0 0 0
1.00784 126.18934 0 0 0
1.01664 135.66315 0 0 0
1.02545 142.14484 0 0 0
1.03425 147.70758 0 0 0
1.04305 154.46144 0 0 0
1.05185 163.95624 0 0 0
1.06066 170.81859 0 0 0
1.06946 179.97771 0 0 0
1.07826 186.25085 0 0 0
1.08706 193.48955 0 0 0
1.09586 201.90025 0 0 0
1.10467 211.20804 0 0 0
1.11347 219.45697 0 0 0
1.12227 222.81032 0 0 0
1.13107 227.93521 0 0 0
1.13987 233.0925 0 0 0
1.14868 237.89064 0 0 0
1.15748 240.06522 0 0 0
1.16628 243.15536 0 0 0
1.17508 245.53215 0 0 0
1.18389 248.54057 0 0 0
1.19269 250.54649 0 0 0
1.20149 252.23708 0 0 0
1.21029 254.10089 0 0 0
1.21909 257.23276 0 0 0
1.22790 259.42291 0 0 0
1.23670 261.24231 0 0 0
1.24550 262.78534 0 0 0
1.25430 264.02039 0 0 0
1.26310 265.04105 0 0 0
1.27191 267.46884 0 0 0
1.28071 268.97409 0 0 0
1.28951 270.77603 0 0 0
1.29831 272.65717 0 0 0
1.30711 274.66806 0 0 0
1.31592 276.59204 0 0 0
1.32472 277.87219 0 0 0
1.33352 279.36658 0 0 0
1.34232 280.59698 0 0 0
1.35113 282.2045 0 0 0
1.35993 282.97086 0 0 0
1.36873 284.23499 0 0 0
1.37753 285.79773 0 0 0
1.38633 285.92947 0 0 0
1.39514 287.48331 0 0 0
1.40394 289.66061 0 0 0
1.41274 292.53033 0 0 0
1.42154 293.87546 0 0 0
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1.46555 297.46436 0 0 0
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1.48316 299.81219 0 0 0
1.49196 301.11853 0 0 0
1.50076 302.27142 0 0 0
1.50956 303.52789 0 0 0
1.51837 304.08112 0 0 0
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1.53597 307.10663 0 0 0
1.54477 307.21542 0 0 0
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1.56238 308.46198 0 0 0
1.57118 310.55145 0 0 0
1.57998 311.30072 0 0 0
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1.59758 313.84073 0 0 0
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1.70321 320.80215 0 0 0
1.71201 321.09598 0 0 0
1.72081 321.63541 0 0 0
1.72962 322.35751 0 0 0
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1.74722 325.13721 0 0 0
1.75602 325.22614 0 0 0
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1.78243 327.90549 0 0 0
1.79123 328.71548 0 0 0
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1.80884 331.76727 0 0 0
1.81764 333.18085 0 0 0
1.82644 332.49985 0 0 0
1.83524 332.20316 0 0 0
1.84404 333.39069 0 0 0
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1.88805 337.54303 0 0 0
1.89686 338.13904 0 0 0
1.90566 337.87711 0 0 0
1.91446 337.71198 0 0 0
1.92326 338.07932 0 0 0
1.93207 339.65204 0 0 0
1.94087 340.68033 0 0 0
1.94967 341.42838 0 0 0
1.95847 341.95377 0 0 0
1.96727 342.80417 0 0 0
1.97608 344.26532 0 0 0
1.98488 345.21179 0 0 0
1.99368 345.69003 0 0 0
2.00248 344.48111 0 0 0
2.01128 344.45081 0 0 0
2.02009 344.95255 0 0 0
2.02889 345.73465 0 0 0
2.03769 346.81924 0 0 0
2.04649 347.60388 0 0 0
2.05530 347.91705 0 0 0
2.06410 348.96286 0 0 0
2.07290 350.52271 0 0 0
2.08170 350.97763 0 0 0
2.09050 350.97253 0 0 0
2.09931 351.86859 0 0 0
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2.21373 358.50073 0 0 0
2.22254 359.46487 0 0 0
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2.24894 359.42627 0 0 0
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2.47780 371.84085 0 0 0
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2.55702 376.11267 0 0 0
2.56582 376.62494 0 0 0
2.57462 376.21097 0 0 0
2.58342 376.46164 0 0 0
2.59222 377.10486 0 0 0
2.60103 378.33478 0 0 0
2.60983 378.5639 0 0 0
2.61863 378.73813 0 0 0
2.62743 378.26874 0 0 0
2.63624 377.7854 0 0 0
2.64504 378.57562 0 0 0
2.65384 380.07611 0 0 0
2.66264 381.43893 0 0 0
2.67144 381.04312 0 0 0
2.68025 380.21259 0 0 0
2.68905 380.73941 0 0 0
2.69785 381.46912 0 0 0
2.70665 382.32593 0 0 0
2.71545 383.14056 0 0 0
2.72426 383.13873 379.011328 378.971041 0.002610021
2.73306 382.76907 379.78406 379.743471 0.002612541
2.74186 383.63635 380.532925 380.492029 0.002606635
2.75066 384.48676 381.293856 381.217455 0.00260087
2.75946 384.62067 381.997289 381.920448 0.002599964
2.76827 384.23489 382.679047 382.601762 0.002602575
2.77707 383.99188 383.339798 383.262063 0.002604222
2.78587 384.16998 383.980206 383.902016 0.002603014
2.79467 384.70386 384.600931 384.522281 0.002599402
2.80348 385.25647 385.202631 385.123515 0.002595673
2.81228 385.34119 385.78593 385.706344 0.002595103
2.82108 386.28696 386.351436 386.271373 0.002588749
2.82988 386.5632 386.899728 386.819182 0.002586899
2.83868 387.95575 387.431426 387.350391 0.002577614
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