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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009354.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_9009354
loop_
_publ_author_name
'Sacerdoti, M.'
'Passaglia, E.'
_publ_section_title
;
 Hydrocalumite from Latium, Italy: its crystal structure and relationship
 with related synthetic phases
 Note: this is the structure of the subcell, not the true cell
 Locality: Montalto di Castro, Viterbo, Latium, Italy
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              462
_journal_page_last               475
_journal_volume                  1988
_journal_year                    1988
_chemical_formula_sum            'C0.36 H12 Al Ca2 Cl0.48 O9.5'
_chemical_name_mineral           Hydrocalumite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.22
_cell_angle_gamma                90
_cell_length_a                   10.020
_cell_length_b                   5.751
_cell_length_c                   16.286
_cell_volume                     909.726
_exptl_crystal_density_diffrn    2.136
_[local]_cod_chemical_formula_sum_orig 'Ca2 Al O9.5 H12 C.36 Cl.48'
_cod_database_code               9009354
_amcsd_database_code             AMCSD#0011917
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Ca 0.09800 0.24920 0.03610 1.00000 0.01450
Al 0.25000 0.75000 0.00000 1.00000 0.01120
O1 0.09970 -0.06980 -0.06310 1.00000 0.01400
H1 0.09200 -0.05200 -0.11700 1.00000 0.01400
O2 0.12280 0.65290 0.06380 1.00000 0.01570
H2 0.13100 0.70500 0.12000 1.00000 ?
O3 0.30310 0.02860 0.06300 1.00000 0.01410
H3 0.36300 0.01600 0.11800 1.00000 0.01140
O4 0.16140 0.24250 0.19170 1.00000 0.05120
H41 0.14500 0.35800 0.21700 0.50000 0.05100
H42 0.14400 0.14300 0.21000 0.50000 0.05100
H43 0.23500 0.26500 0.20600 0.50000 0.05100
H44 0.10300 0.28800 0.21500 0.50000 0.05100
O5 0.50000 0.01700 0.25000 0.55000 0.04870
O6 0.60860 0.35120 0.24840 0.36000 0.07370
Wat7 0.50000 0.49090 0.25000 0.23000 0.04200
C 0.50000 0.22640 0.25000 0.36000 0.03930
Cl 0.50000 0.22640 0.25000 0.48000 0.03930