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#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/11/2101145.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_2101145
loop_
_publ_author_name
'Rømming, C.'
'Hansen, V.'
'Gjønnes, J.'
_publ_section_title
;
 Crystal structure of β-Al~4.5~FeSi
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              307
_journal_page_last               312
_journal_paper_doi               10.1107/S0108768193013096
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Al4 Fe Si'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.42(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   6.161(3)
_cell_length_b                   6.175(3)
_cell_length_c                   20.813(6)
_cell_volume                     791.8(6)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_cod_data_source_file            ab0317.cif
_cod_data_source_block           ab0317a
_cod_database_code               2101145
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,1/2+y,1/2+z
1/2+x,-y,z
1/2-x,y,-z
1/2-x,1/2+y,1/2-z
'-x ,1/2-y ,1/2-z'
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe(1) .50240(10) .2605(5) .13671(3) .011
Al(1) .3583(3) .6062(3) .18630(10) .016
Al(2) .3387(3) -.0884(3) .08970(10) .017
Al(3) .1669(3) .4167(3) .09080(10) .018
Al(4) .4972(3) .2666(7) .01810(10) .016
Al(5) .50000 .25000 .25000 .020
Al(6) .1526(3) .1000(3) .18360(10) .015
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Fe(1) Al(1) . 2.534(4)
Fe(1) Al(2) . 2.569(4)
Fe(1) Al(3) . 2.467(3)
Fe(1) Al(4) . 2.468(2)
Fe(1) Al(6) . 2.572(3)
Al(1) Al(2) 1_565 2.758(3)
Al(1) Al(3) 4_565 2.764(3)
Al(1) Al(5) 4_465 2.731(2)
Al(1) Al(6) 4_565 2.566(3)
Al(2) Al(4) . 2.829(5)
Al(2) Al(4) 4_455 2.795(4)
Al(2) Al(6) 4_555 2.740(3)
Al(3) Al(4) 5_555 2.642(3)
Al(3) Al(6) . 2.750(3)
Al(5) Al(6) . 2.702(2)
Fe(1) Al(1) 4_565 2.553(3)
Fe(1) Al(2) 4_555 2.531(3)
Fe(1) Al(3) 4_565 2.434(4)
Fe(1) Al(5) . 2.3580(10)
Fe(1) Al(6) 4_555 2.598(4)
Al(1) Al(3) . 2.583(3)
Al(1) Al(5) . 2.709(2)
Al(1) Al(6) 6_555 2.708(3)
Al(2) Al(3) 4_555 2.863(3)
Al(2) Al(4) 2_655 2.702(3)
Al(2) Al(6) . 2.553(3)
Al(3) Al(4) . 2.708(3)
Al(3) Al(4) 4_465 2.680(4)
Al(4) Al(4) 2_665 2.979(6)
Al(5) Al(6) 6_555 2.735(2)
