#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001570.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_9001570
loop_
_publ_author_name
'Oberti, R.'
'Ungaretti, L.'
'Tlili, A.'
'Smith, D. C.'
'Robert, J.-L.'
_publ_section_title
;
 The crystal structure of preiswerkite
 Sample: KP17
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1290
_journal_page_last               1298
_journal_volume                  78
_journal_year                    1993
_chemical_formula_sum            'Al3.15 H2 Mg1.85 Na0.85 O12 Si2'
_chemical_name_mineral           Preiswerkite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.41
_cell_angle_gamma                90
_cell_length_a                   5.228
_cell_length_b                   9.049
_cell_length_c                   9.819
_cell_volume                     456.873
_exptl_crystal_density_diffrn    2.905
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_1620'
_[local]_cod_chemical_formula_sum_orig 'Si2 Al3.15 Mg1.85 Na.85 O12 H2'
_cod_database_code               9001570
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-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
SiT 0.57400 0.16720 0.21390 0.50000 ?
AlT 0.57400 0.16720 0.21390 0.50000 ?
Mg1 0.00000 0.50000 0.50000 0.85000 ?
Al1 0.00000 0.50000 0.50000 0.15000 ?
Mg2 0.00000 0.83020 0.50000 0.50000 ?
Al2 0.00000 0.83020 0.50000 0.50000 ?
Na 0.00000 0.00000 0.00000 0.85000 ?
O1 0.85590 0.19890 0.15840 1.00000 ?
O2 0.45300 0.00000 0.16510 1.00000 ?
O3 0.63480 0.17030 0.39050 1.00000 ?
O-h4 0.12520 0.00000 0.39890 1.00000 ?
H 0.08310 0.00000 0.29500 1.00000 0.01267
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
SiT 0.00697 0.00705 0.00236 -0.00047 0.00075 -0.00044
AlT 0.00697 0.00705 0.00236 -0.00047 0.00075 -0.00044
Mg1 0.00536 0.00456 0.00331 0.00000 0.00101 0.00000
Al1 0.00536 0.00456 0.00331 0.00000 0.00101 0.00000
Mg2 0.00656 0.00664 0.00283 0.00000 0.00101 0.00000
Al2 0.00656 0.00664 0.00283 0.00000 0.00101 0.00000
Na 0.02545 0.02489 0.00472 0.00000 0.00176 0.00000
O1 0.01259 0.01493 0.00378 0.00047 0.00277 -0.00044
O2 0.01406 0.00996 0.00331 0.00000 0.00101 0.00000
O3 0.01259 0.00996 0.00331 -0.00071 -0.00025 0.00133
Oh4 0.00951 0.03028 0.00189 0.00000 -0.00025 0.00000