##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section B. It 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 may be obtained from        #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#           Copyright International Union of Crystallography                 #
#                                                                            #
##############################################################################

data_alpha_zrmo2o8
_journal_date_recd_electronic     2003-10-06
_journal_date_accepted     2003-10-30
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2004
_journal_volume     60
_journal_issue      1
_journal_page_first     32
_journal_page_last     40
_journal_paper_category     FA
_publ_contact_author_name     'John S.O. Evans'
_publ_contact_author_address
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
_publ_contact_author_email     john.evans@durham.ac.uk
_publ_contact_author_fax     '0191 384 4737'
_publ_contact_author_phone     '0191 334 2093'
loop_
    _publ_author_name
    _publ_author_address
    'Simon Allen'
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
    'Rebecca Ward'
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
    'Matthew Hampson'
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
    'Richard K B Gover'
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
    'John S O Evans'
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
loop_
    _symmetry_equiv_pos_as_xyz
    '-x, -x+y, z+1/2'
    '-x, -y, -z'
    '-x+y, -x, z'
    '-x+y, y, -z+1/2'
    '-y, -x, -z+1/2'
    '-y, x-y, z'
    'y, -x+y, -z'
    'y, x, z+1/2'
    'x-y, -y, z+1/2'
    'x-y, x, -z'
    'x, y, z'
    'x, x-y, -z+1/2'
_cell_length_a     10.1367(3)
_cell_length_b     10.1367(3)
_cell_length_c     11.7050(3)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     120
_cell_volume     1041.58(7)
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_occupancy
    _atom_site_type_symbol
    Zr1 0 0 0 1 Zr
    Zr2 0.3333333 0.6666667 0.98380(11) 1 Zr
    Mo1 0.32797(18) 0.33766(17) 0.15668(4)   1 Mo
    O1 0.3442(3)   0.49829(19) 0.08105(8)   1 O
    O2 0.50662(17) 0.3333(3)   0.11810(10)  1 O
    O3 0.1785(2)   0.1650(2)   0.10359(13) 1 O
    O4 0.33020(16) 0.35219(13) 0.29202(5)   1 O
data_alpha_hfmo2o8
_journal_date_recd_electronic     2003-10-06
_journal_date_accepted     2003-10-30
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2004
_journal_volume     60
_journal_issue      1
_journal_page_first     32
_journal_page_last     40
_journal_paper_category     FA
_publ_contact_author_name     'John S.O. Evans'
_publ_contact_author_address
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
_publ_contact_author_email     john.evans@durham.ac.uk
_publ_contact_author_fax     '0191 384 4737'
_publ_contact_author_phone     '0191 334 2093'
loop_
    _publ_author_name
    _publ_author_address
    'Simon Allen'
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
    'Rebecca Ward'
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
    'Matthew Hampson'
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
    'Richard K B Gover'
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
    'John S O Evans'
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
loop_
    _symmetry_equiv_pos_as_xyz
    '-x, -x+y, z+1/2'
    '-x, -y, -z'
    '-x+y, -x, z'
    '-x+y, y, -z+1/2'
    '-y, -x, -z+1/2'
    '-y, x-y, z'
    'y, -x+y, -z'
    'y, x, z+1/2'
    'x-y, -y, z+1/2'
    'x-y, x, -z'
    'x, y, z'
    'x, x-y, -z+1/2'
_cell_length_a     10.1043(3)
_cell_length_b     10.1043(3)
_cell_length_c     11.7320(3)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     120
_cell_volume     1037.33(6)
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_occupancy
    _atom_site_type_symbol
    Hf1 0 0 0 1 Hf
    Hf2 0.3333333 0.6666667 0.98341(9)   1 Hf
    Mo1 0.33844(19) 0.33762(18) 0.14804(4)   1 Mo
    O1 0.3442(3)   0.5003(2)   0.08080(9)   1 O
    O2 0.50901(18) 0.3339(3)   0.11666(10) 1 O
    O3 0.1677(2)   0.1637(2)   0.10290(14) 1 O
    O4 0.32086(19) 0.35254(16) 0.29140(5)   1 O
data_alphaprimezrmo2o8
_journal_date_recd_electronic     2003-10-06
_journal_date_accepted     2003-10-30
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2004
_journal_volume     60
_journal_issue      1
_journal_page_first     32
_journal_page_last     40
_journal_paper_category     FA
_publ_contact_author_name     'John S.O. Evans'
_publ_contact_author_address
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
_publ_contact_author_email     john.evans@durham.ac.uk
_publ_contact_author_fax     '0191 384 4737'
_publ_contact_author_phone     '0191 334 2093'
loop_
    _publ_author_name
    _publ_author_address
    'Simon Allen'
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
    'Rebecca Ward'
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
    'Matthew Hampson'
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
    'Richard K B Gover'
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
    'John S O Evans'
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
loop_
    _symmetry_equiv_pos_as_xyz
    '-x, -x+y, -z'
    '-x, -y, -z'
    '-x+y, -x, z'
    '-x+y, y, z'
    '-y, -x, z'
    '-y, x-y, z'
    'y, -x+y, -z'
    'y, x, -z'
    'x-y, -y, -z'
    'x-y, x, -z'
    'x, y, z'
    'x, x-y, z'
_cell_length_a     5.8460(3)
_cell_length_b     5.8460(3)
_cell_length_c     5.9941(3)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     120
_cell_volume     177.409(19)
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_occupancy
    _atom_site_type_symbol
    Zr1 0 0 0 1 Zr
    Mo1 0.3333333 0.6666667 0.29183(9)   1 Mo
    O1 0.16614(6)   0.83386(6)   0.19598(12) 1 O
    O4 0.3333333 0.6666667 0.57172(14) 1 O
