#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000542.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_9000542
loop_
_publ_author_name
'Griffen, D. T.'
'Ribbe, P. H.'
'Gibbs, G. V.'
_publ_section_title
;
 The structure of slawsonite, a strontium analog of paracelsian
;
_journal_name_full               'American Mineralogist'
_journal_page_first              31
_journal_page_last               35
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'Al2 Ca0.13 O8 Si2 Sr0.87'
_chemical_name_mineral           Slawsonite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.33
_cell_angle_gamma                90
_cell_length_a                   8.888
_cell_length_b                   9.344
_cell_length_c                   8.326
_cell_volume                     691.458
_exptl_crystal_density_diffrn    3.070
_[local]_cod_chemical_formula_sum_orig '(Sr.87 Ca.13) (Si2 Al2) O8'
_cod_database_code               9000542
_amcsd_database_code             AMCSD#0000552
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
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
Sr 0.01201 0.00885 0.01018 0.00000 0.00000 0.00039
Ca 0.01201 0.00885 0.01018 0.00000 0.00000 0.00039
Si1o 0.00360 0.00442 0.00421 0.00042 0.00000 0.00079
Al1o 0.00360 0.00442 0.00421 0.00042 0.00000 0.00079
Si1m 0.00240 0.00398 0.00386 0.00000 0.00075 0.00000
Al1m 0.00240 0.00398 0.00386 0.00000 0.00075 0.00000
Si2o 0.00320 0.00265 0.00351 -0.00084 0.00000 0.00039
Al2o 0.00320 0.00265 0.00351 -0.00084 0.00000 0.00039
Si2m 0.00360 0.00310 0.00351 -0.00042 0.00037 0.00000
Al2m 0.00360 0.00310 0.00351 -0.00042 0.00037 0.00000
O1o 0.00840 0.00663 0.00773 0.00295 0.00112 0.00000
O1m 0.01000 0.00442 0.00983 0.00337 0.00300 0.00197
O2o 0.00520 0.00310 0.00773 -0.00084 -0.00262 0.00118
O2m 0.00680 0.00531 0.00702 -0.00042 0.00412 -0.00079
O3o 0.00520 0.00708 0.00527 -0.00084 0.00112 -0.00079
O3m 0.00400 0.00708 0.01018 0.00000 0.00037 0.00158
O4 0.01681 0.01194 0.00457 -0.00505 0.00000 0.00000
O5 0.00480 0.01106 0.00597 -0.00252 0.00112 0.00079
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr 0.89020 0.41220 0.25030 0.87000
Ca 0.89020 0.41220 0.25030 0.13000
Si1o 0.23210 0.92490 0.93110 0.50000
Al1o 0.23210 0.92490 0.93110 0.50000
Si1m 0.24050 0.91990 0.56050 0.50000
Al1m 0.24050 0.91990 0.56050 0.50000
Si2o 0.05950 0.20060 0.94400 0.50000
Al2o 0.05950 0.20060 0.94400 0.50000
Si2m 0.05410 0.19440 0.57060 0.50000
Al2m 0.05410 0.19440 0.57060 0.50000
O1o 0.19100 0.09340 0.01000 1.00000
O1m 0.18750 0.07400 0.49370 1.00000
O2o 0.11920 0.36580 0.94580 1.00000
O2m 0.12360 0.36990 0.55730 1.00000
O3o 0.92020 0.19190 0.06990 1.00000
O3m 0.89790 0.19230 0.43990 1.00000
O4 0.00920 0.15450 0.76620 1.00000
O5 0.31390 0.92520 0.74070 1.00000