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#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2000338.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_2000338
loop_
_publ_author_name
'Teller, R. G.'
_publ_section_title
;
 Refinement of some Na~0.5{-~<i>x</i>}<i>M</i>'~0.5+<i>x~/3</i>\\square
 ~2<i>x~/3</i>MoO~4~, <i>M</i>' = Bi, Ce, La, scheelite structures with
 powder neutron and X-ray diffraction data
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2101
_journal_page_last               2104
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Bi Mo Na O4'
_[local]_cod_chemical_formula_sum_orig 'Bi1 Mo1 Na1 O4'
_chemical_formula_weight         241.64
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.27850(10)
_cell_length_b                   5.27850(10)
_cell_length_c                   11.6410(2)
_cell_volume                     324.342(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54154
_exptl_crystal_density_diffrn    4.87
_[local]_cod_data_source_file    cr0345.cif
_[local]_cod_data_source_block   cr0345b
_[local]_cod_depositor_comments
;

Had to add explicit symmetry operators from the CCP4 library to force
origin choice 1.

Saulius Gra\<zulis
;
_[local]_cod_cif_authors_sg_H-M  'I 41/a {origin @ -4}'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
-y,1/2+x,1/4+z
1/2+y,-x,3/4+z
-x,1/2-y,1/4-z
1/2+x,y,3/4-z
y,-x,-z
1/2-y,1/2+x,1/2-z
1/2+x,1/2+y,1/2+z
-x,-y,z
1/2-y,x,3/4+z
y,1/2-x,1/4+z
1/2-x,-y,3/4-z
x,1/2+y,1/4-z
1/2+y,1/2-x,1/2-z
-y,x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O .1483(2) .008(2) .20740(10) ?
Mo .0 .25 .125 ?
Bi .0 .25 .625 ?