##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_text
_audit_creation_method     'IUCr checking CIFGEN version 2.3'
_journal_date_recd_electronic     1994-10-27
_journal_date_accepted     1995-02-01
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     1995
_journal_volume     51
_journal_issue     11
_journal_page_first     2210
_journal_page_last     2213
_journal_paper_category     FI
_journal_coeditor_code     DU1110
_publ_contact_author
;  M. Quarton
Laboratoire de Cristallochimie
  du Solide
CNRS-URA 1388
Universite P. et M.Curie
4 place Jussieu
75252 Paris Cedex
France
;
_publ_section_title
;
Zirconium Tungstate
;
loop_
    _publ_author_name
    _publ_author_address
    'Auray, Martine'
; Laboratoire de Cristallochimie du Solide
CNRS-URA 1388
Université P. et M. Curie
4 place Jussieu
75252 Paris CEDEX
France
;
    'Quarton, Michel'
; Laboratoire de Cristallochimie du Solide
CNRS-URA 1388
Université P. et M. Curie
4 place Jussieu
75252 Paris CEDEX
France
;
    'Leblanc, Marc'
; Laboratoire des Fluorures
CNRS-URA 449
Université du Maine
avenue Olivier Messiaen
72017 Le Mans CEDEX
France
;
data_du1110a
_chemical_formula_moiety     ?
_chemical_formula_sum     'O8 W2 Zr'
_chemical_formula_weight     586.92
_symmetry_cell_setting     cubic
_symmetry_space_group_name_H-M     'P 21 3'
_symmetry_space_group_name_Hall     'P 2ac 2ab 3'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,-z'
    'z,x,y'
    '1/2+z,1/2-x,-y'
    '1/2-z,-x,1/2+y'
    '-z,1/2+x,1/2-y'
    'y,z,x'
    '-y,1/2+z,1/2-x'
    '1/2+y,1/2-z,-x'
    '1/2-y,-z,1/2+x'
_cell_length_a     9.1546(2)
_cell_length_b     9.1546(2)
_cell_length_c     9.1546(2)
_cell_angle_alpha     ?
_cell_angle_beta     ?
_cell_angle_gamma     ?
_cell_volume     767.22(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     46
_cell_measurement_theta_min     5
_cell_measurement_theta_max     41.5
_cell_measurement_temperature     293
_exptl_crystal_description     ?
_exptl_crystal_colour     ?
_exptl_crystal_size_max     ?
_exptl_crystal_size_mid     ?
_exptl_crystal_size_min     ?
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     5.081
_exptl_crystal_density_meas     4.90(5)
_exptl_absorpt_coefficient_mu     ?
_exptl_absorpt_correction_type     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_diffrn_radiation_type     'CuK\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_device     'D1A'
_diffrn_measurement_method     ?
_diffrn_reflns_number     177
_diffrn_reflns_av_R_equivalents     ?
_diffrn_reflns_theta_max     76
_diffrn_reflns_limit_h_min     ?
_diffrn_reflns_limit_h_max     ?
_diffrn_reflns_limit_k_min     ?
_diffrn_reflns_limit_k_max     ?
_diffrn_reflns_limit_l_min     ?
_diffrn_reflns_limit_l_max     ?
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_reflns_number_total     ?
_reflns_number_observed     ?
_reflns_observed_criterion     ?
_refine_ls_structure_factor_coef     ?
_refine_ls_R_factor_obs     ?
_refine_ls_wR_factor_obs     ?
_refine_ls_goodness_of_fit_obs     ?
_refine_ls_number_reflns     ?
_refine_ls_number_parameters     32
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     ?
_refine_ls_shift/esd_max     ?
_refine_diff_density_max     ?
_refine_diff_density_min     ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef     ?
_atom_type_scat_source     IntTabIV_Table_2.6
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    Zr .7515(3) .7515 .7515
    W(1) .3509(3) .3509 .3509
    W(2) .0913(3) .0913 .0913
    O(1) .2414(4) .2414 .2414
    O(2) .9833(3) .9833 .9833
    O(3) .3058(3) .3200(4) .5381(3)
    O(4) .1974(3) .1883(4) .9573(3)
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 O(3) . 3_656 2.092(4) yes
    Zr O(3) . 11_566 2.092(4) yes
    Zr O(3) . 7_665 2.092(4) yes
    O(3) O(3) 3_656 11_566 3.003(6) yes
    O(3) O(3) 3_656 7_665 3.003(6) yes
    O(3) O(3) 11_566 7_665 3.003(6) yes
    O(3) O(4) 3_656 7_665 2.868(7) yes
    O(3) O(4) 11_566 3_656 2.868(7) yes
    O(3) O(4) 7_665 11_566 2.868(7) yes
    Zr O(4) . 3_656 2.051(4) yes
    Zr O(4) . 11_566 2.051(4) yes
    Zr O(4) . 7_665 2.051(4) yes
    O(4) O(4) 3_656 11_566 2.921(6) yes
    O(4) O(4) 3_656 7_665 2.921(6) yes
    O(4) O(4) 11_566 7_665 2.921(6) yes
    O(3) O(4) 3_656 11_566 2.928(7) yes
    O(3) O(4) 11_566 7_665 2.928(7) yes
    O(3) O(4) 7_665 3_656 2.928(7) yes
    W(1) O(1) . . 1.736(4) yes
    W(1) O(3) . . 1.785(3) yes
    W(1) O(3) . 5 1.785(3) yes
    W(1) O(3) . 9 1.785(4) yes
    O(1) O(3) . . 2.871(6) yes
    O(1) O(3) . 5 2.871(6) yes
    O(1) O(3) . 9 2.871(7) yes
    O(3) O(3) . 5 2.920(6) yes
    O(3) O(3) . 9 2.920(6) yes
    O(3) O(3) 5 9 2.920(6) yes
    W(2) O(2) . 1_444 1.713(3) yes
    W(2) O(4) . 1_554 1.799(3) yes
    W(2) O(4) . 5_455 1.799(4) yes
    W(2) O(4) . 9_545 1.799(4) yes
    O(2) O(4) 1_444 1_554 2.724(5) yes
    O(2) O(4) 1_444 5_455 2.724(6) yes
    O(2) O(4) 1_444 9_545 2.724(5) yes
    O(4) O(4) 1_554 5_455 3.051(6) yes
    O(4) O(4) 1_554 9_545 3.051(6) yes
    O(4) O(4) 5_455 9_545 3.051(6) yes
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
    O(3) Zr O(3) 3_656 . 11_566 91.72(2) yes
    O(3) Zr O(3) 3_656 . 7_665 91.72(2) yes
    O(3) Zr O(3) 11_566 . 7_665 91.72(2) yes
    O(3) Zr O(4) 3_656 . 7_665 87.57(2) yes
    O(3) Zr O(4) 11_566 . 3_656 87.57(2) yes
    O(3) Zr O(4) 7_665 . 11_566 87.57(2) yes
    O(4) Zr O(4) 3_656 . 11_566 90.80(2) yes
    O(4) Zr O(4) 3_656 . 7_665 90.80(2) yes
    O(4) Zr O(4) 11_566 . 7_665 90.80(2) yes
    O(3) Zr O(4) 3_656 . 11_566 89.92(2) yes
    O(3) Zr O(4) 11_566 . 7_665 89.92(2) yes
    O(3) Zr O(4) 7_665 . 3_656 89.92(2) yes
    O(3) W(1) O(1) . . . 109.220(10)
                                   yes
    O(3) W(1) O(1) 5 . . 109.220(10)
                                   yes
    O(3) W(1) O(3) 5 . . 109.720(10)
                                   yes
    O(3) W(1) O(1) 9 . . 109.220(10)
                                   yes
    O(3) W(1) O(3) 9 . . 109.720(10)
                                   yes
    O(3) W(1) O(3) 9 . 5 109.72(2) yes
    O(4) W(2) O(2) 1_554 . 1_444 101.71(2) yes
    O(4) W(2) O(2) 5_455 . 1_444 101.71(2) yes
    O(4) W(2) O(4) 5_455 . 1_554 115.99(3) yes
    O(4) W(2) O(2) 9_545 . 1_444 101.71(2) yes
    O(4) W(2) O(4) 9_545 . 1_554 115.99(3) yes
    O(4) W(2) O(4) 9_545 . 5_455 115.99(3) yes
