#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001608.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_9001608
_chemical_name 'Curetonite'
loop_
_publ_author_name
'Cooper M A'
'Hawthorne F C'
_journal_name_full "American Mineralogist"
_journal_volume 79
_journal_year 1994
_journal_page_first 545
_journal_page_last 549
_publ_section_title
;
 The crystal structure of curetonite, a complex heteropolyhedral sheet mineral
 Data has been corrected according to the ICSD
;
_chemical_formula_sum 'Ba2 P2 Al1.66 Ti.34 O10 F2'
_cell_length_a 6.977
_cell_length_b 12.564
_cell_length_c 5.223
_cell_angle_alpha 90
_cell_angle_beta 102.15
_cell_angle_gamma 90
_cell_volume 447.587
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba   0.31601   0.30290   0.45914   1.00000
P   0.30360   0.11350  -0.06940   1.00000
Al1   0.00000   0.50000   0.00000   0.66000
Ti   0.00000   0.50000   0.00000   0.34000
Al2   0.50000   0.50000   0.00000   1.00000
O1   0.21050   0.22350  -0.07010   1.00000
O2   0.43300   0.09270   0.20300   1.00000
O3  -0.05840   0.38580   0.22900   1.00000
O4   0.26360   0.44740   0.06790   1.00000
O5   0.64450   0.47240   0.34970   1.00000
F   0.05210   0.13060   0.39450   1.00000