#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004536.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9004536
loop_
_publ_author_name
'Irwin, M. B.'
'Peterson, R. C.'
_publ_section_title
;
 The crystal structure of ludwigite
 Locality: Crestmore quarry, California, USA
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              939
_journal_page_last               943
_journal_volume                  37
_journal_year                    1999
_chemical_formula_sum            'Al0.08 B Fe1.214 Mg1.707 O5'
_chemical_name_mineral           Ludwigite
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.2411
_cell_length_b                   12.2948
_cell_length_c                   3.0213
_cell_volume                     343.272
_exptl_crystal_density_diffrn    3.913
_[local]_cod_chemical_formula_sum_orig 'Mg1.707 Fe1.214 Al.08 B O5'
_cod_database_code               9004536
_amcsd_database_code             AMCSD#0005588
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
x,y,-z
-x,-y,z
-x,-y,-z
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
Mg1 0.00530 0.00540 0.00650 -0.00080 0.00000 0.00000
Fe1 0.00530 0.00540 0.00650 -0.00080 0.00000 0.00000
Mg2 0.00950 0.00430 0.00650 -0.00040 0.00000 0.00000
Fe2 0.00950 0.00430 0.00650 -0.00040 0.00000 0.00000
Mg3 0.00570 0.00400 0.00580 0.00050 0.00000 0.00000
Fe3 0.00570 0.00400 0.00580 0.00050 0.00000 0.00000
Al4 0.00480 0.00500 0.00490 -0.00100 0.00000 0.00000
Fe4 0.00480 0.00500 0.00490 -0.00100 0.00000 0.00000
B 0.00620 0.00490 0.00570 0.00060 0.00000 0.00000
O1 0.00630 0.00540 0.00900 -0.00070 0.00000 0.00000
O2 0.00670 0.00570 0.00950 0.00060 0.00000 0.00000
O3 0.00600 0.00640 0.00910 0.00030 0.00000 0.00000
O4 0.00630 0.00530 0.00770 0.00010 0.00000 0.00000
O5 0.00810 0.00480 0.00880 0.00040 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mg1 0.00000 0.00000 0.00000 0.99000 0.00570
Fe1 0.00000 0.00000 0.00000 0.01000 0.00570
Mg2 0.50000 0.00000 0.50000 0.44300 0.00700
Fe2 0.50000 0.00000 0.50000 0.55700 0.00700
Mg3 0.00230 0.27980 0.00000 0.99000 0.00520
Fe3 0.00230 0.27980 0.00000 0.01000 0.00520
Al4 0.23990 0.11450 0.50000 0.08000 0.00490
Fe4 0.23990 0.11450 0.50000 0.92000 0.00490
B 0.27430 0.36000 0.50000 1.00000 0.00560
O1 0.85020 0.04340 0.50000 1.00000 0.00690
O2 0.38410 0.07720 0.00000 1.00000 0.00720
O3 0.62530 0.14240 0.50000 1.00000 0.00720
O4 0.10920 0.14240 0.00000 1.00000 0.00640
O5 0.85080 0.23730 0.50000 1.00000 0.00750