#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9010286.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_9010286
loop_
_publ_author_name
'Benna, P.'
'Nestola, F.'
'Ballaran, T. B.'
'Balic-Zunic T'
'Lundegaard, L. F.'
'Bruno, E.'
_publ_section_title
;
 The high-pressure structural configurations of Ca0.2Sr0.8Al2Si2O8 feldspar:
 The I-1-I2/c and I2/c-P2_1/c phase transitions
 Sample: P = 0.0001 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1190
_journal_page_last               1199
_journal_volume                  92
_journal_year                    2007
_chemical_formula_sum            'Al2 Ca0.2 O8 Si2 Sr0.8'
_chemical_name_mineral           Ca.2Sr.8Al2Si2O8
_space_group_IT_number           2
_symmetry_space_group_name_Hall
'-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)'
_symmetry_space_group_name_H-M   'I -1'
_cell_angle_alpha                90.58
_cell_angle_beta                 115.55
_cell_angle_gamma                90.44
_cell_length_a                   8.370
_cell_length_b                   12.967
_cell_length_c                   14.262
_cell_volume                     1396.342
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    3.009
_[local]_cod_chemical_formula_sum_orig '(Ca.2 Sr.8) Si2 Al2 O8'
_cod_database_code               9010286
_amcsd_database_code             AMCSD#0004406
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+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_occupancy
_atom_site_U_iso_or_equiv
Ca0 0.26910 0.00010 0.06690 0.20000 0.01500
Sr0 0.26910 0.00010 0.06690 0.80000 0.01500
Caz 0.26760 0.00640 0.56360 0.20000 0.00900
Srz 0.26760 0.00640 0.56360 0.80000 0.00900
Si100 0.00700 0.17100 0.10700 1.00000 0.00800
Al10z 0.00230 0.17590 0.61560 1.00000 0.00900
Al1m0 0.00300 0.81820 0.11790 1.00000 0.00900
Si1mz 0.00620 0.82460 0.60880 1.00000 0.01100
Al200 0.69200 0.11970 0.16750 1.00000 0.00900
Si20z 0.68270 0.11240 0.66870 1.00000 0.01200
Si2m0 0.68390 0.88470 0.17450 1.00000 0.01100
Al2mz 0.69330 0.87920 0.67220 1.00000 0.01000
OA10 0.00690 0.13050 0.99980 1.00000 0.01500
OA1z 0.99480 0.12830 0.49690 1.00000 0.01500
OA20 0.58850 0.99970 0.14200 1.00000 0.01700
OA2z 0.58750 0.00020 0.64140 1.00000 0.01200
OB00 0.82600 0.12240 0.10110 1.00000 0.01400
OB0z 0.80780 0.11890 0.60730 1.00000 0.01500
OBm0 0.80710 0.86980 0.11510 1.00000 0.01900
OBmz 0.82630 0.86580 0.60770 1.00000 0.01500
OC00 0.01620 0.29510 0.12410 1.00000 0.02000
OC0z 0.01880 0.30810 0.63720 1.00000 0.02000
OCm0 0.01370 0.68860 0.12480 1.00000 0.02100
OCmz 0.00940 0.69790 0.61190 1.00000 0.01500
OD00 0.18560 0.11820 0.19390 1.00000 0.01600
OD0z 0.19730 0.10930 0.70040 1.00000 0.02000
ODm0 0.19760 0.87790 0.20700 1.00000 0.01200
ODmz 0.18710 0.87160 0.69860 1.00000 0.01800