#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009415.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_9009415
loop_
_publ_author_name
'Holtstam, D.'
_publ_section_title
;
 Crystal chemistry of a manganian ludwigite
 Note: z-coordinate has been altered through personal communication with the author
 Locality: Jakobsberg Fe-Mn oxide deposit, Filipstad, Varmland, Sweden
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              520
_journal_page_last               528
_journal_volume                  2001
_journal_year                    2001
_chemical_formula_sum            'Al0.44 B2 Fe1.11 Mg3.91 Mn0.54 O10'
_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                   9.240
_cell_length_b                   12.362
_cell_length_c                   2.9869
_cell_volume                     341.178
_exptl_crystal_density_diffrn    3.701
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_11540'
_[local]_cod_chemical_formula_sum_orig 'Mg3.91 Fe1.11 Mn.54 Al.44 B2 O10'
_cod_database_code               9009415
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mgl 0.50000 0.50000 0.50000 1.00000 0.00500
Mg2 0.50000 0.00000 0.00000 0.91000 0.00720
Fe2 0.50000 0.00000 0.00000 0.09000 0.00720
Mg3 0.00230 0.28090 0.50000 1.00000 0.00650
Fe4 -0.26090 0.38400 0.00000 0.51000 0.00620
Mn4 -0.26090 0.38400 0.00000 0.27000 0.00620
Al4 -0.26090 0.38400 0.00000 0.22000 0.00620
B 0.27390 0.36020 0.00000 1.00000 0.00550
O1 0.35040 0.45660 0.00000 1.00000 0.00830
O2 -0.11930 0.42340 0.50000 1.00000 0.00870
O3 0.12540 0.35870 0.00000 1.00000 0.00700
O4 0.11140 0.14440 0.50000 1.00000 0.00630
O5 0.35170 0.26250 0.00000 1.00000 0.00700