#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000219.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_9000219
_chemical_name 'Aenigmatite'
loop_
_publ_author_name
'Cannillo E'
'Mazzi F'
'Fang J H'
'Robinson P D'
'Ohya Y'
_journal_name_full "American Mineralogist"
_journal_volume 56
_journal_year 1971
_journal_page_first 427
_journal_page_last 446
_publ_section_title
;
 The crystal structure of aenigmatite
 sample FRO
;
_chemical_formula_sum 'Fe5.16 Ti1.1 Na2 Si5.74 O20'
_cell_length_a 10.406
_cell_length_b 10.813
_cell_length_c 8.926
_cell_angle_alpha 104.93
_cell_angle_beta 96.87
_cell_angle_gamma 125.32
_cell_volume 744.464
_symmetry_space_group_name_H-M 'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  '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_Uiso_or_equiv
Fe1   0.00000   0.00000   0.50000   0.89000 ?
Ti1   0.00000   0.00000   0.50000   0.11000 ?
Fe2   0.00000   0.50000   0.00000   0.87000 ?
Ti2   0.00000   0.50000   0.00000   0.13000 ?
Fe3   0.32140   0.85280   0.17790   0.95000 ?
Ti3   0.32140   0.85280   0.17790   0.05000 ?
Fe4   0.76550   0.81990   0.15110   0.76000 ?
Ti4   0.76550   0.81990   0.15110   0.24000 ?
Fe5   0.09610   0.93920   0.05300   0.90000 ?
Ti5   0.09610   0.93920   0.05300   0.10000 ?
Fe6   0.59590   0.94320   0.06610   1.00000 ?
Ti7   0.99700   0.74340   0.25770   0.59000 ?
Fe7   0.99700   0.74340   0.25770   0.41000 ?
Na1   0.20890   0.62980   0.38930   1.00000 ?
Na2   0.66070   0.61170   0.37410   1.00000 ?
Si1   0.47680   0.23450   0.33130   1.00000 ?
Si2   0.98640   0.23630   0.34660   1.00000 ?
Si3   0.79210   0.34350   0.24160   0.90000 ?
Fe3   0.79210   0.34350   0.24160   0.10000 ?
Si4   0.27720   0.33820   0.22520   0.95000 ?
Fe4   0.27720   0.33820   0.22520   0.05000 ?
Si5   0.64870   0.94480   0.44470   0.94000 ?
Fe5   0.64870   0.94480   0.44470   0.06000 ?
Si6   0.35280   0.55880   0.05010   0.95000 ?
Fe6   0.35280   0.55880   0.05010   0.05000 ?
O1   0.35420   0.06410   0.16210   1.00000   0.00811
O2   0.86110   0.06660   0.18070   1.00000   0.00545
O3   0.55400   0.95340   0.29580   1.00000   0.00950
O4   0.01510   0.92580   0.26700   1.00000   0.01051
O5   0.23530   0.87470   0.39330   1.00000   0.00823
O6   0.75410   0.88430   0.39020   1.00000   0.00798
O7   0.49290   0.19480   0.49730   1.00000   0.00950
O8   0.95750   0.77550   0.48710   1.00000   0.00735
O9   0.89960   0.32300   0.37350   1.00000   0.00963
O10   0.40340   0.33640   0.35290   1.00000   0.01178
O11   0.66530   0.17440   0.07090   1.00000   0.00722
O12   0.15700   0.16880   0.06120   1.00000   0.00722
O13   0.52330   0.71080   0.03930   1.00000   0.00709
O14   0.06730   0.73400   0.07570   1.00000   0.00469
O15   0.24170   0.60600   0.11200   1.00000   0.01127
O16   0.75100   0.60180   0.12750   1.00000   0.00811
O17   0.40020   0.50150   0.18830   1.00000   0.00659
O18   0.93630   0.51470   0.22640   1.00000   0.01381
O19   0.16480   0.36490   0.31830   1.00000   0.00785
O20   0.67310   0.36260   0.33660   1.00000   0.01254