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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/04/9000407.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_9000407
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;
 Pinakiolite, Mg2MnO2[BO3]; warwickite, Mg(Mg0.5Ti0.5)O[BO3]; wightmanite,
 Mg5(O)(OH)5[BO3].nH2O: Crystal chemistry of complex 3 Angstrom wallpaper
 structures
;
_journal_name_full               'American Mineralogist'
_journal_page_first              985
_journal_page_last               1004
_journal_volume                  59
_journal_year                    1974
_chemical_formula_sum            'B Mg1.58 O4 Ti0.42'
_chemical_name_mineral           Warwickite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.197
_cell_length_b                   9.358
_cell_length_c                   3.085
_cell_volume                     265.512
_exptl_crystal_density_diffrn    3.335
_[local]_cod_chemical_formula_sum_orig '(Mg1.58 Ti.42) B O4'
_cod_database_code               9000407
_amcsd_database_code             AMCSD#0000416
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+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
Mg1 0.11490 0.56950 0.25000 0.62000 0.00912
Ti1 0.11490 0.56950 0.25000 0.38000 0.00912
Mg2 0.10320 0.18990 0.25000 0.96000 0.00557
Ti2 0.10320 0.18990 0.25000 0.04000 0.00557
B 0.16730 0.87530 0.25000 1.00000 0.00836
O1 0.02060 0.86530 0.25000 1.00000 0.01355
O2 0.24880 0.75070 0.25000 1.00000 0.01279
O3 0.23530 0.00740 0.25000 1.00000 0.01064
O4 0.01180 0.38420 0.25000 1.00000 0.01102