#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/63/9016300.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_9016300
loop_
_publ_author_name
'Joswig, W.'
'Takeuchi, Y.'
'Fuess, H.'
_publ_section_title
;
 Neutron-diffraction study on the orientation of hydroxyl groups in margarite
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              295
_journal_page_last               303
_journal_paper_doi               10.1524/zkri.1983.165.1-4.295
_journal_volume                  165
_journal_year                    1983
_chemical_compound_source        'Greiner, Zillertal, Autria'
_chemical_formula_sum
'Al4 Ca0.725 H1.98 Li0.105 Mg0.105 Na0.21 O12 Si2'
_chemical_name_mineral           Margarite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.48
_cell_angle_gamma                90
_cell_length_a                   5.108
_cell_length_b                   8.844
_cell_length_c                   19.156
_cell_formula_units_Z            4
_cell_volume                     861.420
_database_code_amcsd             0019603
_exptl_crystal_density_diffrn    3.048
_cod_original_formula_sum
'Ca.725 Na.21 Li.105 Mg.105 Al4 Si2 O12 H1.98'
_cod_database_code               9016300
loop_
_space_group_symop_operation_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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca 0.00000 0.09290 0.25000 0.72500
Na 0.00000 0.09290 0.25000 0.21000
LiM1 0.25800 0.24200 0.50100 0.10500
MgM1 0.25800 0.24200 0.50100 0.10500
AlM2 0.74800 0.91690 0.99980 1.00000
AlM3 0.25220 0.08510 0.00030 1.00000
AlT11 0.46360 0.92790 0.14250 1.00000
SiT12 0.53500 0.07470 0.85530 1.00000
SiT21 0.45460 0.25650 0.14486 1.00000
AlT22 0.54680 0.74380 0.85790 1.00000
O11 0.96110 0.44550 0.05259 1.00000
O12 0.04510 0.56180 0.94059 1.00000
O21 0.39530 0.25450 0.06003 1.00000
O22 0.62000 0.74970 0.94772 1.00000
O31 0.36360 0.09780 0.17757 1.00000
O32 0.63760 0.91810 0.82274 1.00000
O41 0.26740 0.77860 0.16830 1.00000
O42 0.71220 0.21560 0.83231 1.00000
O51 0.28820 0.39060 0.17847 1.00000
O52 0.73520 0.60360 0.82142 1.00000
O61 0.45470 0.56700 0.05169 1.00000
O62 0.54890 0.43610 0.94891 1.00000
H11 0.36630 0.65500 0.06200 0.77000
H12 0.63250 0.34520 0.93960 0.79000
H21 0.43900 0.59100 0.09800 0.21000
H22 0.56100 0.39900 0.90500 0.21000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019603
