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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/01/2020186.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_2020186
loop_
_publ_author_name
'Harrison, W.T.A.'
'Cheetham, A.K.'
_publ_section_title
;
 The structure of aluminium iron molybdate
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              178
_journal_page_last               180
_journal_volume                  45
_journal_year                    1989
_chemical_formula_sum            'Al Fe Mo3 O12'
_chemical_name_systematic        'Al Fe (Mo O4)3'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 125.306
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.509
_cell_length_b                   9.132
_cell_length_c                   18.021
_cell_volume                     2082.858
_citation_journal_id_ASTM        ACSCEE
_cod_data_source_file            Harrison_ACSCEE_1989_1764.cif
_cod_data_source_block           Al1Fe1Mo3O12
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_original_formula_sum        'Al1 Fe1 Mo3 O12'
_cod_database_code               2020186
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
-x,-y,-z
x-1/2,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mo3 Mo+6 0.1394 0.115 0.2499 1 0.0
O7 O-2 0.42 0.109 0.4128 1 0.0
O14 O-2 0.2452 0.036 0.5106 1 0.0
Al4 Al+3 0.1084 0.979 0.4176 0.5 0.0
O22 O-2 0.048 0.658 0.1218 1 0.0
O2 O-2 0.99 0.409 0.1738 1 0.0
O4 O-2 0.774 0.499 0.0492 1 0.0
O20 O-2 0.094 0.315 0.594 1 0.0
O11 O-2 0.067 0.378 0.0667 1 0.0
Al1 Al+3 0.384 0.966 0.319 0.5 0.0
O17 O-2 0.743 0.967 0.1931 1 0.0
Fe3 Fe+3 0.12 0.47 0.1839 0.5 0.0
O18 O-2 0.664 0.937 0.2978 1 0.0
O5 O-2 0.5224 0.427 0.1456 1 0.0
O6 O-2 0.736 0.519 0.2743 1 0.0
O23 O-2 0.367 0.6 0.1273 1 0.0
O1 O-2 0.58 0.389 -0.0016 1 0.0
O21 O-2 0.156 0.808 0.3885 1 0.0
O8 O-2 0.184 0.289 0.2487 1 0.0
O10 O-2 0.384 0.307 0.9744 1 0.0
O19 O-2 0.966 0.93 0.3172 1 0.0
Mo4 Mo+6 0.151 0.616 0.3828 1 0.0
O13 O-2 0.855 0.385 0.2335 1 0.0
Fe4 Fe+3 0.1084 0.979 0.4176 0.5 0.0
Al2 Al+3 0.3673 0.46 0.0459 0.5 0.0
O24 O-2 0.343 0.819 0.2285 1 0.0
Fe2 Fe+3 0.3673 0.46 0.0459 0.5 0.0
Mo1 Mo+6 -0.0075 0.249 0.4855 1 0.0
O3 O-2 0.825 0.186 0.0943 1 0.0
Mo5 Mo+6 0.3523 0.629 0.2135 1 0.0
Mo2 Mo+6 0.3591 0.122 0.1357 1 0.0
O16 O-2 0.527 0.943 0.3571 1 0.0
O9 O-2 0.55 0.361 0.445 1 0.0
O15 O-2 0.113 0.101 0.3359 1 0.0
Fe1 Fe+3 0.384 0.966 0.319 0.5 0.0
Mo6 Mo+6 -0.0023 0.74 0.0148 1 0.0
O12 O-2 0.41 0.357 0.502 1 0.0
Al3 Al+3 0.12 0.47 0.1839 0.5 0.0
