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#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9008282.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_9008282
loop_
_publ_author_name
'Liebich, B. W.'
'Sarp, H.'
'Parthe, E.'
_publ_section_title
;
 The crystal structure of chantalite, CaAl2(OH)4SiO4
 Locality: rodingitic dykes in a ophiolitic zone in the Taurus Mountains,
 southwest Turkey
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              53
_journal_page_last               63
_journal_volume                  150
_journal_year                    1979
_chemical_formula_sum            'Al2 Ca H4 O8 Si'
_chemical_name_mineral           Chantalite
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.952
_cell_length_b                   4.952
_cell_length_c                   23.275
_cell_volume                     570.757
_exptl_crystal_density_diffrn    2.958
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_10067'
_[local]_cod_cif_authors_sg_H-M  'I 41/a'
_[local]_cod_chemical_formula_sum_orig 'Ca Al2 Si O8 H4'
_cod_database_code               9008282
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
3/4+y,1/4-x,1/4-z
1/4+y,3/4-x,3/4-z
3/4-y,1/4+x,1/4+z
1/4-y,3/4+x,3/4+z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
3/4-y,3/4+x,3/4-z
1/4-y,1/4+x,1/4-z
3/4+y,3/4-x,3/4+z
1/4+y,1/4-x,1/4+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.00000 0.25000 0.62500 ?
Al 0.00000 0.25000 0.46530 ?
Si 0.00000 0.25000 0.12500 ?
O1 0.13100 0.49670 0.16310 ?
O2 0.18910 0.92190 0.47030 ?
H 0.39000 0.97000 0.46000 0.01500
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.01000 0.01000 0.00800 0.00000 0.00000 0.00000
Al 0.01000 0.00600 0.00800 0.00100 0.00000 0.00000
Si 0.00600 0.00600 0.01000 0.00000 0.00000 0.00000
O1 0.00700 0.01000 0.01100 -0.00100 0.00000 0.00500
O2 0.01100 0.00700 0.00500 0.00100 0.00000 0.00100