#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/73/2017322.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_2017322
loop_
_publ_author_name
'Chen, Xi'
'Tao, Juzhou'
'Ma, Hui'
'Zhao, Xinhua'
_publ_section_title
;
 Disordered structure of ZrW~1.8~V~0.2~O~7.9~ from a combined X-ray and
 neutron powder diffraction study at 530 K
;
_journal_coeditor_code           FA3187
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i74
_journal_page_last               i76
_journal_paper_doi               10.1107/S0108270109028856
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Zr W1.80 V0.20 O7.90'
_chemical_formula_moiety         'Zr W1.80 V0.20 O7.90'
_chemical_formula_sum            'O7.9 V0.2 W1.8 Zr'
_chemical_formula_weight         558.73
_chemical_name_systematic
;
zirconium vanadium tungstate
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.11787(6)
_cell_length_b                   9.11787(6)
_cell_length_c                   9.11787(6)
_cell_measurement_temperature    530
_cell_volume                     758.019(9)
_exptl_crystal_density_diffrn    4.896
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  yellow
_pd_char_particle_morphology     powder
_pd_phase_name                   'Zr W1.8 V0.2 O7.9'
_pd_proc_ls_prof_R_factor        0.0385
_pd_proc_ls_prof_wR_factor       0.0577
_refine_ls_goodness_of_fit_all   2.49
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_cod_data_source_file            fa3187.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (51 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (51 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        758.02(2)
_cod_original_formula_sum        'O7.90 V0.20 W1.80 Zr'
_cod_database_code               2017322
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +x+1/2,+y,-z+1/2
5 -z+1/2,+x+1/2,+y
6 +y,-z+1/2,+x+1/2
7 -z,+x+1/2,-y+1/2
8 -y+1/2,-z,+x+1/2
9 +y+1/2,-z+1/2,-x
10 -x,+y+1/2,-z+1/2
11 -z+1/2,-x,+y+1/2
12 +x+1/2,-y+1/2,-z
13 -x,-y,-z
14 -z,-x,-y
15 -y,-z,-x
16 -x+1/2,-y,+z+1/2
17 +z+1/2,-x+1/2,-y
18 -y,+z+1/2,-x+1/2
19 +z,-x+1/2,+y+1/2
20 +y+1/2,+z,-x+1/2
21 -y+1/2,+z+1/2,+x
22 +x,-y+1/2,+z+1/2
23 +z+1/2,+x,-y+1/2
24 -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
Zr Zr 0.0 0.0 0.0 0.0116(5) Uiso 1.0
W W1 0.33847(17) 0.33847(17) 0.33847(17) 0.01741 Uani 0.45
W W2 0.39543(14) 0.39543(14) 0.39543(14) 0.00929 Uani 0.45
V V2 0.39543(14) 0.39543(14) 0.39543(14) 0.00929 Uani 0.1
O O1 0.20745(14) 0.43148(18) 0.4460(2) 0.03189 Uani 1.0
O O3 0.4954(8) 0.4954(8) 0.4954(8) 0.044 Uani 0.5
O O4 0.2321(3) 0.2321(3) 0.2321(3) 0.0503 Uani 0.45
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
O1 Zr O1 9_455 . 10_545 90.79(8) n
O1 Zr O1 9_455 . 11_554 90.79(8) n
O1 Zr O1 9_455 . -10_464 89.21(8) n
O1 Zr O1 9_455 . -11_455 89.21(8) n
O1 Zr O1 10_545 . 11_554 90.79(8) n
O1 Zr O1 10_545 . -9_554 89.21(8) n
O1 Zr O1 10_545 . -11_455 89.21(8) n
O1 Zr O1 11_554 . -9_554 89.21(8) n
O1 Zr O1 11_554 . -10_464 89.21(8) n
O1 Zr O1 -9_554 . -10_464 90.79(8) n
O1 Zr O1 -9_554 . -11_455 90.79(8) n
O1 Zr O1 -10_464 . -11_455 90.79(8) n
W2 W1 O1 1_555 . 1_555 78.02(10) n
W2 W1 O1 1_555 . 2_555 78.02(10) n
W2 W1 O1 1_555 . 3_555 78.02(10) n
V2 W1 O1 1_555 . 1_555 78.02(10) n
V2 W1 O1 1_555 . 2_555 78.02(10) n
V2 W1 O1 1_555 . 3_555 78.02(10) n
O1 W1 O1 1_555 . 2_555 115.81(7) n
O1 W1 O1 1_555 . 3_555 115.81(7) n
O1 W1 O4 1_555 . 1_555 101.98(10) n
O1 W1 O1 2_555 . 3_555 115.81(7) n
O1 W1 O4 2_555 . 1_555 101.98(10) n
O1 W1 O4 3_555 . 1_555 101.98(10) n
W1 W2 O1 1_555 . 1_555 72.80(8) n
W1 W2 O1 1_555 . 2_555 72.80(8) n
W1 W2 O1 1_555 . 3_555 72.80(8) n
O1 W2 O1 1_555 . 2_555 111.64(7) n
O1 W2 O1 1_555 . 3_555 111.64(7) n
O1 W2 O3 1_555 . 1_555 107.20(8) n
O1 W2 O3 1_555 . -1_666 107.20(8) n
O1 W2 O1 2_555 . 3_555 111.64(7) n
O1 W2 O3 2_555 . 1_555 107.20(8) n
O1 W2 O3 2_555 . -1_666 107.20(8) n
O1 W2 O3 3_555 . 1_555 107.20(8) n
O1 W2 O3 3_555 . -1_666 107.20(8) n
W1 V2 O1 1_555 . 1_555 72.80(8) n
W1 V2 O1 1_555 . 2_555 72.80(8) n
W1 V2 O1 1_555 . 3_555 72.80(8) n
O1 V2 O1 1_555 . 2_555 111.64(7) n
O1 V2 O1 1_555 . 3_555 111.64(7) n
O1 V2 O3 1_555 . 1_555 107.20(8) n
O1 V2 O3 1_555 . -1_666 107.20(8) n
O1 V2 O1 2_555 . 3_555 111.64(7) n
O1 V2 O3 2_555 . 1_555 107.20(8) n
O1 V2 O3 2_555 . -1_666 107.20(8) n
O1 V2 O3 3_555 . 1_555 107.20(8) n
O1 V2 O3 3_555 . -1_666 107.20(8) n
Zr O1 W1 6_555 . 1_555 154.78(12) n
Zr O1 W2 6_555 . 1_555 172.75(11) n
Zr O1 V2 6_555 . 1_555 172.75(11) 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
Zr O1 . 9_455 2.0520(12) n
Zr O1 . 10_545 2.0520(12) n
Zr O1 . 11_554 2.0520(12) n
Zr O1 . -9_545 2.0520(12) n
Zr O1 . -10_554 2.0520(12) n
Zr O1 . -11_455 2.0520(12) n
W1 O1 . 1_555 1.7627(13) n
W1 O1 . 2_555 1.7627(13) n
W1 O1 . 3_555 1.7627(13) n
W1 O4 . 1_555 1.681(6) n
W2 O1 . 1_555 1.8050(13) n
W2 O1 . 2_555 1.8050(13) n
W2 O1 . 3_555 1.8050(13) n
W2 O3 . -1_666 1.723(13) n
V2 O1 . 1_555 1.8050(13) n
V2 O1 . 2_555 1.8050(13) n
V2 O1 . 3_555 1.8050(13) n
V2 O3 . -1_666 1.723(13) n
W1 O3 . -1_666 2.623(13) n
loop_
_pd_block_diffractogram_id
2008-09-19T16:45|3_H_02|zhoujianli|3
2008-09-19T16:45|3_H_03|zhoujianli|3
