#------------------------------------------------------------------------------
#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000420.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_2000420
loop_
_publ_author_name
'Gall, P.'
'Gougeon, P.'
_publ_section_title
;
 Structure of La~4~Mo~2~O~11~ containing isolated Mo~2~O~10~ cluster
 units
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1915
_journal_page_last               1917
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'La4 Mo2 O11'
_chemical_formula_weight         923.51
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n -1n'
_symmetry_space_group_name_H-M   'P 42/n :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0150(10)
_cell_length_b                   13.0150(10)
_cell_length_c                   5.6637(7)
_cell_volume                     959.38(16)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    20.03
_exptl_crystal_density_diffrn    6.394
_exptl_crystal_F_000             1600
_[local]_cod_data_source_file    du0314.cif
_[local]_cod_data_source_block   du0314a
_[local]_cod_depositor_comments
;

Had to add explicit symmetry operators into this entry, to indicate
unambiguously the choice of origin.

Saulius Gra\<zulis

;
_[local]_cod_cif_authors_sg_H-M  'P 42/n {origin @ -4}'
_cod_original_cell_volume        959.30(10)
_cod_database_code               2000420
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
y,-x,-z
-y,x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
La(1) .18158(2) .11740(2) .49603(4)
La(2) .69731(2) .11248(2) .07729(4)
Mo .59073(2) .02427(2) .57699(6)
O(1) .7028(2) .1477(2) .5023(5)
O(2) .3063(2) .0298(2) .2018(5)
O(3) .5466(2) .1255(2) .7829(5)
O(4) .3401(2) .0433(2) .6771(5)
O(5) .5005(2) .0849(2) .3120(5)
O(6) .250 .250 .250
O(7) .250 .250 .750
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mo Mo 2.5956(5)
Mo O(3) 1.851(2)
Mo O(4) 1.912(2)
Mo O(5) 1.955(2)
Mo O(2) 1.965(2)
Mo O(5) 2.063(2)
Mo O(1) 2.211(2)
La(1) O(6) 2.3901(2)
La(1) O(7) 2.4166(2)
La(1) O(2) 2.479(2)
La(1) O(4) 2.497(2)
La(1) O(3) 2.580(2)
La(1) O(2) 2.591(2)
LA(1) O(4) 2.640(2)
La(1) O(5) 2.642(2)
La(2) O(1) 2.373(2)
La(2) O(2) 2.435(2)
La(2) O(1) 2.452(2)
La(2) O(4) 2.507(2)
La(2) O(1) 2.525(2)
La(2) O(3) 2.579(2)
La(2) O(3) 2.721(2)
La(2) O(5) 2.908(2)
_journal_paper_doi 10.1107/S0108270192003214