#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009594.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_9009594
_chemical_name 'Vertumnite'
loop_
_publ_author_name
'Galli E'
'Passaglia E'
_journal_name_full "Tschermaks Mineralogische und Petrographische Mitteilungen"
_journal_volume 25
_journal_year 1978
_journal_page_first 33
_journal_page_last 46
_publ_section_title
;
 Vertumnite: its crystal structure and relationship with natural and synthetic p
 Locality: Campomorto, Montalto di Castro
;
_chemical_formula_sum 'Al2.126 Ca2 Si1.434 O15.72 H24'
_cell_length_a 5.755
_cell_length_b 5.755
_cell_length_c 25.12
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 720.512
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x-y,x,-z'
  '-x+y,-x,z'
  '-y,x-y,1/2-z'
  'y,-x+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
_atom_site_Uiso_or_equiv
Al   0.00000   0.00000   0.00000   1.00000   0.01520
Ca   0.33333   0.66667   0.02120   1.00000   0.01393
SiT1   0.00000   0.00000   0.18570   0.35300   0.03546
AlT1   0.00000   0.00000   0.18570   0.27700   0.03546
SiT2   0.66667   0.33333   0.18550   0.36400   0.03926
AlT2   0.66667   0.33333   0.18550   0.28600   0.03926
O-H1   0.30540   0.25000   0.04070   1.00000   0.02026
O-H2   0.33333   0.66667   0.12080   0.87000   0.04053
Wat2   0.33333   0.66667   0.12080   0.13000   0.04053
O1   0.00000   0.00000   0.25000   0.78000   0.06966
O2   0.66667   0.33333   0.25000   0.73000   0.05573
O3   0.33500   0.12320   0.16080   0.25000   0.08612
O-H3   0.33500   0.12320   0.16080   0.71000   0.08612
Wat4   0.23100   0.66000   0.25000   0.15000   0.09246