#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000407.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_9000407
_chemical_name 'Warwickite'
loop_
_publ_author_name
'Moore P B'
'Araki T'
_journal_name_full "American Mineralogist"
_journal_volume 59
_journal_year 1974
_journal_page_first 985
_journal_page_last 1004
_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
;
_chemical_formula_sum '(Mg1.58 Ti.42) B O4'
_cell_length_a 9.197
_cell_length_b 9.358
_cell_length_c 3.085
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 265.512
_symmetry_space_group_name_H-M 'P n a m'
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_Uiso_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