#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007506.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_9007506
_chemical_name 'Grandidierite'
loop_
_publ_author_name
'Stephenson D A'
'Moore P B'
_journal_name_full "Acta Crystallographica, Section B"
_journal_volume 24
_journal_year 1968
_journal_page_first 1518
_journal_page_last 1522
_publ_section_title
;
 The crystal structure of grandidierite, (Mg,Fe)Al3SiBO9
 Locality: Fort Dauphin, Madagascar
;
_chemical_formula_sum '(Mg.9 Fe.1) Al3 Si B O9'
_cell_length_a 10.335
_cell_length_b 10.978
_cell_length_c 5.760
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 653.516
_symmetry_space_group_name_H-M 'P b n 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
Mg   0.09330   0.21880   0.25000   0.90000   0.00671
Fe   0.09330   0.21880   0.25000   0.10000   0.00671
All   0.00000   0.00000   0.00000   1.00000   0.00494
Al2   0.50000   0.00000   0.00000   1.00000   0.00494
Al3   0.22620   0.44780   0.25000   1.00000   0.00418
Si   0.43390   0.26330   0.25000   1.00000   0.00342
B   0.25080   0.00030   0.75000   1.00000   0.00380
O1   0.27600   0.28810   0.25000   1.00000   0.00443
O2   0.11870   0.02180   0.25000   1.00000   0.00785
O3   0.12170  -0.00360   0.75000   1.00000   0.00722
O4   0.47370   0.12110   0.25000   1.00000   0.00418
O5   0.54600   0.09920   0.75000   1.00000   0.00595
O6  -0.00770   0.17030  -0.02390   1.00000   0.00671
O7   0.18040   0.50190  -0.04620   1.00000   0.00785