#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:36:34 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1103 $
#$URL: svn://crystallography.net/testcod/cif/2/00/00/2000013.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000013
loop_
_publ_author_name
'Hong, Stephanie J.'
'Li, Jun'
'Subramanian, Mas A.'
_publ_section_title
;
 Crystal structure refinement of magnesium zinc divanadate, MgZnV2O7, from
 powder X-ray diffraction data
;
_journal_coeditor_code           WM5602
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              588
_journal_page_last               591
_journal_paper_doi               10.1107/S2056989021004503
_journal_volume                  77
_journal_year                    2021
_chemical_formula_analytical     MgZnV2O7
_chemical_formula_iupac          'Mg Zn V2 O7'
_chemical_formula_moiety         'Mg Zn V2 O7'
_chemical_formula_structural     MgZnV2O7
_chemical_formula_sum            'Mg O7 V2 Zn'
_chemical_formula_weight         303.56
_chemical_name_common            'magnesium zinc divanadium oxide'
_chemical_name_systematic
;
Magnesium zinc divanadate
;
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.5748(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            6
_cell_length_a                   10.32882(7)
_cell_length_b                   8.50126(5)
_cell_length_c                   9.30814(6)
_cell_measurement_temperature    298
_cell_volume                     808.193(9)
_computing_cell_refinement
;
GSAS (Larson & Von Dreele, 2000)
;
_computing_data_collection
;
X'Pert Data Collector (PANalytical, 2011)
;
_computing_data_reduction
;
X'Pert HighScore Plus (PANalytical, 2011)
;
_computing_molecular_graphics
;
VESTA (Momma & Izumi, 2011)
;
_computing_publication_material
;
GSAS (Larson & Von Dreele, 2000)
;
_computing_structure_refinement
;
GSAS (Larson & Von Dreele, 2000)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and CRYSTALS (Betteridge et al.,
2003)
;
_diffrn_ambient_temperature      298
_diffrn_detector                 'PIXcel 3D 2x2'
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu k\a~1~'
_diffrn_radiation_wavelength     1.5405
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    3.743
_exptl_crystal_description       powder
_exptl_crystal_F_000             864.0
_pd_block_id
2020-11-15T11:35|MZVO_KA1|Stephanie_Jinhwa_Hong|
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  yellow
_pd_meas_2theta_range_inc        0.01313
_pd_meas_2theta_range_max        119.99101
_pd_meas_2theta_range_min        5.0116
_pd_meas_number_of_points        8758
_pd_meas_scan_method             step
_pd_phase_name                   MgZnV2O7
_pd_proc_2theta_range_inc        0.01313
_pd_proc_2theta_range_max        119.99101
_pd_proc_2theta_range_min        5.0116
_pd_proc_info_datetime           2021-03-28T22:01:26
_pd_proc_info_excluded_regions
;
The background is too high at low angles and there was no Bragg's peaks.
;
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 32 terms.
 Shifted Chebyshev function of 1st kind
      1:    684.144     2:   -705.826     3:    591.845     4:   -383.442
      5:    271.953     6:   -144.446     7:    80.6035     8:   -57.5987
      9:    36.6287    10:   -27.9916    11:    15.1285    12:   -11.9775
     13:    12.8819    14:   -10.6721    15:    7.66251    16:   -8.35018
     17:    1.44025    18:   -5.00721    19:    5.78817    20:   -2.82870
     21:    1.93935    22:   -1.83947    23:    4.15929    24:   0.506732
     25:  -0.182215    26:   0.162584    27:    4.98669    28:   0.850932
     29:  -0.614188    30:   -2.46723    31:    3.10631    32:    3.29784
;
_pd_proc_ls_peak_cutoff          0.00200
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.72861  h= 1.000  k= 1.000  l= 1.000
 Prefered orientation correction range: Min=   0.62193, Max=   1.62737
;
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  21 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl.
Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens,  (1999). J. Appl.
Cryst.,32,281-289.
#1(GU)   =    3.306 #2(GV)   =    0.000 #3(GW)   =    0.000
#4(GP)   =    1.565 #5(LX)   =    2.176 #6(ptec) =     0.00
#7(trns) =     0.00 #8(shft) =  -0.5558 #9(sfec) =     0.00
#10(S/L) =   0.0005 #11(H/L) =   0.0005 #12(eta) =   0.7500
#13(S400 ) =  0.0E+00 #14(S040 ) =  0.0E+00 #15(S004 ) =  0.0E+00
#16(S220 ) =  0.0E+00 #17(S202 ) =  0.0E+00 #18(S022 ) =  0.0E+00
#19(S301 ) =  0.0E+00 #20(S103 ) =  0.0E+00 #21(S121 ) =  0.0E+00
Peak tails are ignored  where the intensity is below 0.0020 times the peak
  Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0545
_pd_proc_ls_prof_wR_expected     0.0423
_pd_proc_ls_prof_wR_factor       0.0763
_pd_proc_number_of_points        8758
_pd_spec_mounting                'dispersed powder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   irregular
_pd_spec_size_axial              24.9
_pd_spec_size_equat              24.9
_pd_spec_size_thick              0.05
_refine_ls_goodness_of_fit_all   1.81
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_reflns_number_total             656
_cod_data_source_file            wm5602sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        808.193(10)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Mg Zn V2 O7'
_cod_database_code               2000013
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
3 -x,-y,-z
4 +x,-y,+z
5 +x+1/2,+y+1/2,+z
6 -x+1/2,+y+1/2,-z
7 -x+1/2,-y+1/2,-z
8 +x+1/2,-y+1/2,+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Mg Mg1 0.3477(3) 0.8175(3) 0.2035(3) 0.0069(3) Uiso 0.508(4) 8
Mg Mg2 0.0 0.8191(5) 0.5 0.0069(3) Uiso 0.484(7) 4
Zn Zn1 0.3477(3) 0.8175(3) 0.2035(3) 0.0069(3) Uiso 0.492(4) 8
Zn Zn2 0.0 0.8191(5) 0.5 0.0069(3) Uiso 0.516(7) 4
V V1 0.0517(4) 0.0 0.1885(4) 0.0069(3) Uiso 1.0 4
V V2 0.3777(4) 0.0 0.8892(4) 0.0069(3) Uiso 1.0 4
V V3 0.6962(4) 0.0 0.4938(4) 0.0069(3) Uiso 1.0 4
O O1 0.4041(12) 0.0 0.6850(12) 0.0070(8) Uiso 1.0 4
O O2 0.0 0.0 0.0 0.0070(8) Uiso 1.0 2
O O3 0.0123(9) 0.1586(10) 0.7538(9) 0.0070(8) Uiso 1.0 8
O O4 0.2787(9) 0.1666(10) 0.8864(9) 0.0070(8) Uiso 1.0 8
O O5 0.3613(10) 0.1678(11) 0.4382(10) 0.0070(8) Uiso 1.0 8
O O6 0.1338(13) 0.0 0.5091(13) 0.0070(8) Uiso 1.0 4
O O7 0.4380(14) 0.0 0.1072(12) 0.0070(8) Uiso 1.0 4
O O8 0.2081(15) 0.0 0.2045(13) 0.0070(8) Uiso 1.0 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_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg 6.0 5.42040 2.82750 2.17350 79.2611 1.22690 0.38080 2.30730 7.19370 0.85840
0.000 0.000 International_Tables_Vol_C
Zn 6.0 14.0743 3.26550 7.03180 0.23330 5.16520 10.3163 2.41000 58.7097 1.30410
0.000 0.000 International_Tables_Vol_C
V 12.0 10.2971 6.86570 7.35110 0.43850 2.07030 26.8938 2.05710 102.478 1.21990
0.000 0.000 International_Tables_Vol_C
O 42.0 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080
0.000 0.000 International_Tables_Vol_C
loop_
_audit_creation_method
'from EXP file using GSAS2CIF'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Mg1 Mg1 Mg2 4_575 . 7_566 111.37(6) n
Mg1 Mg1 O3 4_575 . 6_556 133.1(3) n
Mg1 Mg1 O4 4_575 . 6_556 131.7(3) n
Mg1 Mg1 O5 4_575 . 4_565 86.7(2) n
Mg1 Mg1 O7 4_575 . 1_565 41.8(3) n
Mg1 Mg1 O8 4_575 . 1_565 42.9(3) n
Mg2 Mg1 O3 7_566 . 6_556 47.5(3) n
Mg2 Mg1 O4 7_566 . 6_556 110.4(3) n
Mg2 Mg1 O5 7_566 . 4_565 36.9(3) n
Mg2 Mg1 O7 7_566 . 1_565 116.7(3) n
Mg2 Mg1 O8 7_566 . 1_565 120.7(4) n
O3 Mg1 O4 6_556 . 6_556 93.5(3) n
O3 Mg1 O5 6_556 . 4_565 84.3(3) n
O3 Mg1 O7 6_556 . 1_565 103.6(5) n
O3 Mg1 O8 6_556 . 1_565 167.9(4) n
O4 Mg1 O5 6_556 . 4_565 114.4(4) n
O4 Mg1 O7 6_556 . 1_565 128.8(4) n
O4 Mg1 O8 6_556 . 1_565 94.1(4) n
O5 Mg1 O7 4_565 . 1_565 115.1(4) n
O5 Mg1 O8 4_565 . 1_565 84.0(5) n
O7 Mg1 O8 1_565 . 1_565 78.8(4) n
Mg1 Mg2 Mg1 7_566 . 8_465 137.26(13) n
Mg1 Mg2 Mg2 7_566 . 3_576 111.37(6) n
Mg1 Mg2 O3 7_566 . 3_566 147.6(2) n
Mg1 Mg2 O3 7_566 . 4_565 38.2(2) n
Mg1 Mg2 O5 7_566 . 5_455 105.2(3) n
Mg1 Mg2 O5 7_566 . 6_556 42.0(3) n
Mg1 Mg2 O6 7_566 . 1_565 89.7(3) n
Mg1 Mg2 O6 7_566 . 2_566 123.3(3) n
Mg1 Mg2 Mg2 8_465 . 3_576 111.37(6) n
Mg1 Mg2 O3 8_465 . 3_566 38.2(2) n
Mg1 Mg2 O3 8_465 . 4_565 147.6(2) n
Mg1 Mg2 O5 8_465 . 5_455 42.0(3) n
Mg1 Mg2 O5 8_465 . 6_556 105.2(3) n
Mg1 Mg2 O6 8_465 . 1_565 123.3(3) n
Mg1 Mg2 O6 8_465 . 2_566 89.7(3) n
Mg2 Mg2 O3 3_576 . 3_566 85.4(2) n
Mg2 Mg2 O3 3_576 . 4_565 85.4(2) n
Mg2 Mg2 O5 3_576 . 5_455 131.3(3) n
Mg2 Mg2 O5 3_576 . 6_556 131.3(3) n
Mg2 Mg2 O6 3_576 . 1_565 41.7(3) n
Mg2 Mg2 O6 3_576 . 2_566 41.7(3) n
O3 Mg2 O3 3_566 . 4_565 170.8(4) n
O3 Mg2 O5 3_566 . 5_455 80.2(3) n
O3 Mg2 O5 3_566 . 6_556 106.1(4) n
O3 Mg2 O6 3_566 . 1_565 85.2(4) n
O3 Mg2 O6 3_566 . 2_566 87.9(4) n
O3 Mg2 O5 4_565 . 5_455 106.1(4) n
O3 Mg2 O5 4_565 . 6_556 80.2(3) n
O3 Mg2 O6 4_565 . 1_565 87.9(4) n
O3 Mg2 O6 4_565 . 2_566 85.2(4) n
O5 Mg2 O5 5_455 . 6_556 97.3(5) n
O5 Mg2 O6 5_455 . 1_565 164.7(4) n
O5 Mg2 O6 5_455 . 2_566 91.2(4) n
O5 Mg2 O6 6_556 . 1_565 91.2(4) n
O5 Mg2 O6 6_556 . 2_566 164.7(4) n
O6 Mg2 O6 1_565 . 2_566 83.5(6) n
O3 Zn1 O4 6_556 . 6_556 93.5(3) n
O3 Zn1 O5 6_556 . 4_565 84.3(3) n
O3 Zn1 O7 6_556 . 1_565 103.6(5) n
O3 Zn1 O8 6_556 . 1_565 167.9(4) n
O4 Zn1 O5 6_556 . 4_565 114.4(4) n
O4 Zn1 O7 6_556 . 1_565 128.8(4) n
O4 Zn1 O8 6_556 . 1_565 94.1(4) n
O5 Zn1 O7 4_565 . 1_565 115.1(4) n
O5 Zn1 O8 4_565 . 1_565 84.0(5) n
O7 Zn1 O8 1_565 . 1_565 78.8(4) n
O5 Zn2 O5 5_455 . 6_556 97.3(5) n
O5 Zn2 O6 5_455 . 1_565 164.7(4) n
O5 Zn2 O6 5_455 . 2_566 91.2(4) n
O5 Zn2 O6 6_556 . 1_565 91.2(4) n
O5 Zn2 O6 6_556 . 2_566 164.7(4) n
O6 Zn2 O6 1_565 . 2_566 83.5(6) n
O2 V1 O3 1_555 . 2_556 104.6(3) n
O2 V1 O3 1_555 . 3_556 104.6(3) n
O2 V1 O8 1_555 . 1_555 104.2(5) n
O3 V1 O3 2_556 . 3_556 111.9(8) n
O3 V1 O8 2_556 . 1_555 115.1(4) n
O3 V1 O8 3_556 . 1_555 115.1(4) n
O1 V2 O4 1_555 . 1_555 98.7(4) n
O1 V2 O4 1_555 . 4_555 98.7(4) n
O1 V2 O7 1_555 . 1_556 154.4(6) n
O1 V2 O7 1_555 . 2_656 74.5(5) n
O4 V2 O4 1_555 . 4_555 108.5(7) n
O4 V2 O7 1_555 . 1_556 96.1(4) n
O4 V2 O7 1_555 . 2_656 125.7(3) n
O4 V2 O7 4_555 . 1_556 96.1(4) n
O4 V2 O7 4_555 . 2_656 125.7(3) n
O7 V2 O7 1_556 . 2_656 79.9(7) n
O1 V3 O5 2_656 . 2_656 99.1(4) n
O1 V3 O5 2_656 . 3_656 99.1(4) n
O1 V3 O6 2_656 . 2_656 114.7(7) n
O5 V3 O5 2_656 . 3_656 113.8(8) n
O5 V3 O6 2_656 . 2_656 114.2(4) n
O5 V3 O6 3_656 . 2_656 114.2(4) n
V2 O1 V3 1_555 . 2_656 138.0(7) n
V1 O2 V1 1_555 . 2_555 180.0 n
Mg1 O3 Mg2 6_546 . 3_566 94.3(4) n
Mg1 O3 Zn1 6_546 . 6_546 0.0 n
Mg1 O3 V1 6_546 . 2_556 145.2(5) n
Mg2 O3 Zn1 3_566 . 6_546 94.3(4) n
Mg2 O3 V1 3_566 . 2_556 115.7(4) n
Zn1 O3 V1 6_546 . 2_556 145.2(5) n
Mg1 O4 Zn1 6_546 . 6_546 0.0 n
Mg1 O4 V2 6_546 . 1_555 154.6(5) n
Zn1 O4 V2 6_546 . 1_555 154.6(5) n
Mg1 O5 Mg2 4_565 . 5_545 101.1(5) n
Mg1 O5 Zn1 4_565 . 4_565 0.0 n
Mg1 O5 Zn2 4_565 . 5_545 101.1(5) n
Mg1 O5 V3 4_565 . 2_656 116.7(5) n
Mg2 O5 Zn1 5_545 . 4_565 101.1(5) n
Mg2 O5 Zn2 5_545 . 5_545 0.0 n
Mg2 O5 V3 5_545 . 2_656 136.5(5) n
Zn1 O5 Zn2 4_565 . 5_545 101.1(5) n
Zn1 O5 V3 4_565 . 2_656 116.7(5) n
Zn2 O5 V3 5_545 . 2_656 136.5(5) n
Mg2 O6 Mg2 1_545 . 3_566 96.5(6) n
Mg2 O6 Zn2 1_545 . 1_545 0.0 n
Mg2 O6 Zn2 1_545 . 3_566 96.5(6) n
Mg2 O6 V3 1_545 . 2_656 131.6(3) n
Mg2 O6 Zn2 3_566 . 1_545 96.5(6) n
Mg2 O6 Zn2 3_566 . 3_566 0.0 n
Mg2 O6 V3 3_566 . 2_656 131.6(3) n
Zn2 O6 Zn2 1_545 . 3_566 96.5(6) n
Zn2 O6 V3 1_545 . 2_656 131.6(3) n
Zn2 O6 V3 3_566 . 2_656 131.6(3) n
Mg1 O7 Mg1 1_545 . 4_565 96.4(6) n
Mg1 O7 Zn1 1_545 . 1_545 0.0 n
Mg1 O7 Zn1 1_545 . 4_565 96.4(6) n
Mg1 O7 V2 1_545 . 1_554 109.8(4) n
Mg1 O7 V2 1_545 . 2_656 120.3(4) n
Mg1 O7 Zn1 4_565 . 1_545 96.4(6) n
Mg1 O7 Zn1 4_565 . 4_565 0.0 n
Mg1 O7 V2 4_565 . 1_554 109.8(4) n
Mg1 O7 V2 4_565 . 2_656 120.3(4) n
Zn1 O7 Zn1 1_545 . 4_565 96.4(6) n
Zn1 O7 V2 1_545 . 1_554 109.8(4) n
Zn1 O7 V2 1_545 . 2_656 120.3(4) n
Zn1 O7 V2 4_565 . 1_554 109.8(4) n
Zn1 O7 V2 4_565 . 2_656 120.3(4) n
V2 O7 V2 1_554 . 2_656 100.1(7) n
Mg1 O8 Mg1 1_545 . 4_565 94.1(7) n
Mg1 O8 Zn1 1_545 . 1_545 0.0 n
Mg1 O8 Zn1 1_545 . 4_565 94.1(7) n
Mg1 O8 V1 1_545 . 1_555 132.7(3) n
Mg1 O8 Zn1 4_565 . 1_545 94.1(7) n
Mg1 O8 Zn1 4_565 . 4_565 0.0 n
Mg1 O8 V1 4_565 . 1_555 132.7(3) n
Zn1 O8 Zn1 1_545 . 4_565 94.1(7) n
Zn1 O8 V1 1_545 . 1_555 132.7(3) n
Zn1 O8 V1 4_565 . 1_555 132.7(3) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 Mg1 . 4_575 3.104(6) n
Mg1 Mg2 . 7_566 3.185(3) n
Mg1 Zn1 . 4_575 3.104(6) n
Mg1 Zn2 . 7_566 3.185(3) n
Mg1 V3 . 2_666 3.307(5) n
Mg1 O3 . 6_556 1.975(10) y
Mg1 O4 . 6_556 1.929(9) y
Mg1 O5 . 4_565 2.172(10) y
Mg1 O7 . 1_565 2.081(11) y
Mg1 O8 . 1_565 2.120(11) y
Mg2 Mg1 . 7_566 3.185(3) n
Mg2 Mg1 . 8_465 3.185(3) n
Mg2 Mg2 . 3_576 3.076(9) n
Mg2 Zn1 . 7_566 3.185(3) n
Mg2 Zn1 . 8_465 3.185(3) n
Mg2 Zn2 . 3_576 3.076(9) n
Mg2 O3 . 3_566 2.354(8) y
Mg2 O3 . 4_565 2.354(8) y
Mg2 O5 . 5_455 1.948(10) y
Mg2 O5 . 6_556 1.948(10) y
Mg2 O6 . 1_565 2.061(10) y
Mg2 O6 . 2_566 2.061(10) y
Zn1 Mg1 . 4_575 3.104(6) n
Zn1 Mg2 . 7_566 3.185(3) n
Zn1 Zn1 . 4_575 3.104(6) n
Zn1 O3 . 6_556 1.975(10) n
Zn1 O4 . 6_556 1.929(9) n
Zn1 O5 . 4_565 2.172(10) n
Zn1 O7 . 1_565 2.081(11) n
Zn1 O8 . 1_565 2.120(11) n
Zn2 Mg1 . 7_566 3.185(3) n
Zn2 Mg1 . 8_465 3.185(3) n
Zn2 Mg2 . 3_576 3.076(9) n
Zn2 Zn2 . 3_576 3.076(9) n
Zn2 O3 . 3_566 2.354(8) n
Zn2 O3 . 4_565 2.354(8) n
Zn2 O5 . 5_455 1.948(10) n
Zn2 O5 . 6_556 1.948(10) n
Zn2 O6 . 1_565 2.061(10) n
Zn2 O6 . 2_566 2.061(10) n
V1 O2 . 1_555 1.757(4) y
V1 O3 . 2_556 1.628(10) y
V1 O3 . 3_556 1.628(10) y
V1 O8 . 1_555 1.599(15) y
V2 V2 . 2_657 3.014(6) n
V2 O1 . 1_555 1.959(12) y
V2 O4 . 1_555 1.745(9) y
V2 O4 . 4_555 1.745(9) y
V2 O7 . 1_556 2.032(11) y
V2 O7 . 2_656 1.898(15) y
V3 Mg1 . 2_646 3.307(5) n
V3 Mg1 . 3_666 3.307(5) n
V3 O1 . 2_656 1.824(10) y
V3 O5 . 2_656 1.703(10) y
V3 O5 . 3_656 1.703(10) y
V3 O6 . 2_656 1.760(15) y
O1 V2 . 1_555 1.959(12) n
O1 V3 . 2_656 1.824(10) n
O2 V1 . 1_555 1.757(4) n
O2 V1 . 2_555 1.757(4) n
O3 Mg1 . 6_546 1.975(10) n
O3 Mg2 . 3_566 2.354(8) n
O3 Zn1 . 6_546 1.975(10) n
O3 Zn2 . 3_566 2.354(8) n
O3 V1 . 2_556 1.628(10) n
O4 Mg1 . 6_546 1.929(9) n
O4 Zn1 . 6_546 1.929(9) n
O4 V2 . 1_555 1.745(9) n
O5 Mg1 . 4_565 2.172(10) n
O5 Mg2 . 5_545 1.948(10) n
O5 Zn1 . 4_565 2.172(10) n
O5 Zn2 . 5_545 1.948(10) n
O5 V3 . 2_656 1.703(10) n
O6 Mg2 . 1_545 2.061(10) n
O6 Mg2 . 3_566 2.061(10) n
O6 Zn2 . 1_545 2.061(10) n
O6 Zn2 . 3_566 2.061(10) n
O6 V3 . 2_656 1.760(15) n
O7 Mg1 . 1_545 2.081(11) n
O7 Mg1 . 4_565 2.081(11) n
O7 Zn1 . 1_545 2.081(11) n
O7 Zn1 . 4_565 2.081(11) n
O7 V2 . 1_554 2.032(11) n
O7 V2 . 2_656 1.898(15) n
O8 Mg1 . 1_545 2.120(11) n
O8 Mg1 . 4_565 2.120(11) n
O8 Zn1 . 1_545 2.120(11) n
O8 Zn1 . 4_565 2.120(11) n
O8 V1 . 1_555 1.599(15) n
loop_
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
_pd_meas_counts_total
0.0 21501.99219 . 12361.0
0.0 21266.47266 . 11932.0
0.0 21033.24023 . 11688.0
0.0 20802.22461 . 11516.0
0.0 20573.45703 . 11271.0
0.0 20346.91406 . 10903.0
0.0 20122.58789 . 10652.0
0.0 19900.46875 . 10515.0
0.0 19680.53906 . 9955.0
0.0 19462.82031 . 9968.0
0.0 19247.27734 . 9745.0
0.0 19033.87109 . 9515.0
0.0 18822.64844 . 9005.0
0.0 18613.58594 . 9013.0
0.0 18406.64453 . 8681.0
0.0 18201.84180 . 8594.0
0.0 17999.15625 . 8760.0
0.0 17798.57227 . 8116.0
0.0 17600.09375 . 8306.0
0.0 17403.70117 . 8066.0
0.0 17209.37891 . 7915.0
0.0 17017.08984 . 7778.0
0.0 16826.87695 . 7657.0
0.0 16638.70313 . 7534.0
0.0 16452.54492 . 7307.0
0.0 16268.39453 . 7213.0
0.0 16086.24512 . 7185.0
0.0 15906.08398 . 7065.0
0.0 15727.90137 . 7016.0
0.0 15551.67383 . 6935.0
0.0 15377.40820 . 6806.0
0.0 15205.04688 . 6767.0
0.0 15034.63672 . 6585.0
0.0 14866.12402 . 6562.0
0.0 14699.51172 . 6550.0
0.0 14534.77734 . 6525.0
0.0 14371.91504 . 6326.0
0.0 14210.89258 . 6349.0
0.0 14051.73047 . 6268.0
0.0 13894.38672 . 6193.0
0.0 13738.86035 . 6038.0
0.0 13585.14355 . 6015.0
0.0 13433.18457 . 5937.0
0.0 13283.01563 . 6026.0
0.0 13134.60547 . 5798.0
0.0 12987.93945 . 5939.0
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0.0 10174.18262 . 4930.0
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0.0 9034.77539 . 4920.0
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0.0 8844.69043 . 4759.0
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0.0 8568.87598 . 4861.0
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0.0 8303.93652 . 4773.0
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0.0 8049.51855 . 4744.0
0.0 7966.99072 . 4683.0
0.0 7885.58643 . 4520.0
0.0 7805.28174 . 4722.0
0.0 7726.07910 . 4711.0
0.0 7647.95068 . 4795.0
0.0 7570.89453 . 4483.0
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0.0 7419.94678 . 4661.0
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0.0 7201.24121 . 4683.0
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0.0 7060.44775 . 4627.0
0.0 6991.52246 . 4678.0
0.0 6923.54834 . 4671.0
0.0 6856.53760 . 4761.0
0.0 6790.46729 . 4693.0
0.0 6725.32129 . 4591.0
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0.0003367 3079.09937 3079.09937 2970.0
0.0003243 3068.23438 3068.23438 3084.0
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0.0003349 2903.24609 2903.24609 2986.0
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0.0003459 2782.90308 2782.90308 2891.0
0.000351 2775.55762 2775.55762 2846.0
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0.000355 2761.09277 2761.09277 2820.0
0.000365 2753.96899 2753.96899 2739.0
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0.000353 2739.93677 2739.93677 2834.0
0.000359 2733.02319 2733.02319 2785.0
0.000371 2726.17798 2726.17798 2693.0
0.000351 2719.39844 2719.39844 2851.0
0.000352 2712.68286 2712.68286 2838.0
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0.0003497 2686.44312 2686.44312 2860.0
0.0003492 2680.03223 2680.03223 2864.0
0.000353 2673.67920 2673.67920 2830.0
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0.000361 2661.14038 2661.14038 2768.0
0.000380 2654.95264 2654.95264 2635.0
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0.002710 343.97980 347.28879 369.0
0.002755 343.93469 347.78665 363.0
0.002874 343.92691 348.66415 348.0
0.002874 343.95856 350.09595 348.0
0.002882 344.03186 352.33356 347.0
0.003096 344.14951 355.68472 323.0
0.002976 344.31354 360.41528 336.0
0.002755 344.52692 366.70920 363.0
0.002740 344.79156 374.48694 365.0
0.002545 345.11139 383.37885 393.0
0.002513 345.48788 392.52261 398.0
0.002506 345.92477 400.62796 399.0
0.002488 346.42419 406.03656 402.0
0.002475 346.99103 407.47021 404.0
0.002770 347.62668 404.62408 361.0
0.002415 348.33499 398.70117 414.0
0.002433 349.11841 391.29736 411.0
0.002445 349.98328 383.77457 409.0
0.003012 350.93036 376.99225 332.0
0.002646 351.96362 371.63071 378.0
0.002899 353.08951 367.79630 345.0
0.002577 354.30795 365.46051 388.0
0.002538 355.62653 364.40753 394.0
0.002941 357.04550 364.36887 340.0
0.002770 358.57495 365.07538 361.0
0.002591 360.21323 366.27307 386.0
0.002646 361.96851 367.72101 378.0
0.002717 363.84332 369.27744 368.0
. . . 370.0
