#------------------------------------------------------------------------------
#$Date$
#$Revision$
#$URL$
#------------------------------------------------------------------------------
#
# 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_9012586
loop_
_publ_author_name
'Alfredsson, V.'
'Bovin, J. O.'
'Norrestam, R.'
'Terasaki, O.'
_publ_section_title
;
 The structure of the mineral chestermanite,
 Mg2.25Al0.16Fe0.43Ti0.02Sb0.13O2BO3. A combined single-crystal X-ray and HREM
 study
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              797
_journal_page_last               804
_journal_volume                  45
_journal_year                    1991
_chemical_formula_sum
'Al0.66 B4 Fe1.475 Mg9.314 O20 Sb0.482 Ti0.069'
_chemical_name_mineral           Chestermanite
_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                   18.5250
_cell_length_b                   12.272
_cell_length_c                   3.0218
_cell_volume                     686.972
_[local]_cod_data_source_file    12587.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig
'Mg9.314 Al.66 Fe1.475 Ti.069 Sb.482 B4 O20'
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
MgM1 0.00000 0.00000 0.00000 0.48400 0.00560
AlM1 0.00000 0.00000 0.00000 0.03400 0.00560
FeM1 0.00000 0.50000 0.00000 0.23300 0.00560
TiM1 0.00000 0.50000 0.00000 0.01100 0.00560
SbM1 0.00000 0.00000 0.00000 0.48200 0.00560
MgM2 0.00000 0.50000 0.00000 0.70600 0.00870
AlM2 0.00000 0.50000 0.00000 0.05000 0.00870
MgM3 0.12470 0.17080 0.50000 0.93400 0.00810
AlM3 0.12470 0.17080 0.50000 0.06600 0.00810
FeM4 0.12750 0.38930 0.00000 0.18100 0.00820
TiM4 0.12750 0.38930 0.00000 0.00900 0.00820
MgM4 0.12750 0.38930 0.00000 0.75600 0.00820
AlM4 0.12750 0.38930 0.00000 0.05400 0.00820
FeM5 0.25700 0.27100 0.00000 0.44000 0.00750
TiM5 0.25700 0.27100 0.00000 0.02000 0.00750
MgM5 0.25700 0.27100 0.00000 0.50400 0.00750
AlM5 0.25700 0.27100 0.00000 0.03600 0.00750
MgM6 0.37460 0.10890 0.50000 0.93400 0.00840
AlM6 0.37460 0.10890 0.50000 0.06600 0.00840
MgM7 0.37280 0.38850 0.50000 0.93400 0.00860
AlM7 0.37280 0.38850 0.50000 0.06600 0.00860
B1 -0.01150 0.25130 0.00000 1.00000 0.00820
B2 0.23730 0.02930 0.00000 1.00000 0.00800
O1 0.06860 0.03170 0.50000 1.00000 0.00960
O2 0.06290 0.24720 0.00000 1.00000 0.00860
O3 0.07020 0.46290 0.50000 1.00000 0.01240
O4 0.19910 0.12660 0.00000 1.00000 0.00920
O5 0.18340 0.31370 0.50000 1.00000 0.01210
O6 0.31170 0.03130 0.00000 1.00000 0.00880
O7 0.32080 0.24540 0.50000 1.00000 0.01070
O8 0.30060 0.43210 0.00000 1.00000 0.00850
O9 0.45070 0.15250 0.00000 1.00000 0.00910
O10 0.45000 0.34740 0.00000 1.00000 0.00900
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
MgM1 0.00560 0.00570 0.00560 0.00010 0.00000 0.00000
AlM1 0.00560 0.00570 0.00560 0.00010 0.00000 0.00000
FeM1 0.00690 0.00870 0.01060 -0.00140 0.00000 0.00000
TiM1 0.00690 0.00870 0.01060 -0.00140 0.00000 0.00000
SbM1 0.00560 0.00570 0.00560 0.00010 0.00000 0.00000
MgM2 0.00690 0.00870 0.01060 -0.00140 0.00000 0.00000
AlM2 0.00690 0.00870 0.01060 -0.00140 0.00000 0.00000
MgM3 0.00810 0.00780 0.00840 -0.00080 0.00000 0.00000
AlM3 0.00810 0.00780 0.00840 -0.00080 0.00000 0.00000
FeM4 0.00870 0.00600 0.00990 0.00020 0.00000 0.00000
TiM4 0.00870 0.00600 0.00990 0.00020 0.00000 0.00000
MgM4 0.00870 0.00600 0.00990 0.00020 0.00000 0.00000
AlM4 0.00870 0.00600 0.00990 0.00020 0.00000 0.00000
FeM5 0.00640 0.00760 0.00860 -0.00040 0.00000 0.00000
TiM5 0.00640 0.00760 0.00860 -0.00040 0.00000 0.00000
MgM5 0.00640 0.00760 0.00860 -0.00040 0.00000 0.00000
AlM5 0.00640 0.00760 0.00860 -0.00040 0.00000 0.00000
MgM6 0.00870 0.00750 0.00900 0.00090 0.00000 0.00000
AlM6 0.00870 0.00750 0.00900 0.00090 0.00000 0.00000
MgM7 0.00830 0.00830 0.00930 -0.00080 0.00000 0.00000
AlM7 0.00830 0.00830 0.00930 -0.00080 0.00000 0.00000