#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009247.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9009247
loop_
_publ_author_name
'Moore P B'
'Araki T'
_publ_section_title
;
 Bahianite, Al5Sb3O14(O,OH)2, a novel hexagonal close-packed oxide structure
 Locality: Serra de Mangabeira, Bahia, Brazil
;
_journal_name_full
'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              113
_journal_page_last               125
_journal_volume                  126
_journal_year                    1976
_chemical_formula_sum            'Sb2.9 Fe.34 Al4.76 O16'
_chemical_name_mineral           Bahianite
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.94
_cell_angle_gamma                90
_cell_length_a                   9.406
_cell_length_b                   11.541
_cell_length_c                   4.410
_cell_volume                     478.662
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb1 0.00000 0.00000 0.00000 0.90000
Fe1 0.00000 0.00000 0.00000 0.10000
Sb2 0.00000 0.26881 0.00000 1.00000
Al1 0.00000 0.50000 0.50000 1.00000
Al2 0.23644 0.13003 0.49087 0.94000
Fe2 0.23644 0.13003 0.49087 0.06000
O1 0.15710 0.00000 0.28960 1.00000
O2 0.32910 0.00000 -0.29050 1.00000
O3 0.08810 0.13080 -0.21690 1.00000
O4 0.16400 0.25570 0.27980 1.00000
O5 0.40780 0.11440 0.24870 1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sb1 0.00408 0.00148 0.00148 0.00000 -0.00086 0.00000
Fe1 0.00408 0.00148 0.00148 0.00000 -0.00086 0.00000
Sb2 0.00448 0.00263 0.00147 0.00000 -0.00099 0.00000
Al1 0.00641 0.00533 0.00279 0.00000 -0.00130 0.00000
Al2 0.00905 0.00364 0.00556 -0.00027 -0.00107 0.00018
Fe2 0.00905 0.00364 0.00556 -0.00027 -0.00107 0.00018
O1 0.00968 0.00135 0.00669 0.00000 -0.00412 0.00000
O2 0.00681 0.00526 0.00229 0.00000 -0.00019 0.00000
O3 0.00753 0.00074 0.00437 -0.00022 0.00059 -0.00072
O4 0.00721 0.00250 0.00394 0.00038 -0.00271 0.00147
O5 0.00896 0.00263 0.00563 0.00033 -0.00105 0.00222