#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$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/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009594
loop_
_publ_author_name
'Galli, E.'
'Passaglia, E.'
_publ_section_title
;
 Vertumnite: its crystal structure and relationship with natural and synthetic phases
 Locality: Campomorto, Montalto di Castro
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              33
_journal_page_last               46
_journal_volume                  25
_journal_year                    1978
_chemical_formula_sum            'Al2.126 Ca2 H22 O15.72 Si1.434'
_chemical_name_mineral           Vertumnite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.755
_cell_length_b                   5.755
_cell_length_c                   25.12
_cell_volume                     720.512
_exptl_crystal_density_diffrn    2.081
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_11908'
_[local]_cod_chemical_formula_sum_orig 'Al2.126 Ca2 Si1.434 O15.72 H22'
_cod_database_code               9009594
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_U_iso_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