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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/02/9010287.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_9010287
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 = 3.2 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1190
_journal_page_last               1199
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     Ca.2Sr.8Al2Si2O8
_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                90.51
_cell_angle_beta                 115.38
_cell_angle_gamma                90.88
_cell_length_a                   8.256
_cell_length_b                   12.842
_cell_length_c                   14.088
_cell_volume                     1349.142
_diffrn_ambient_pressure         3.2e+06
_exptl_crystal_density_diffrn    3.114
_[local]_cod_chemical_formula_sum_orig '(Ca.2 Sr.8) Si2 Al2 O8'
_cod_database_code               9010287
_amcsd_database_code             AMCSD#0004407
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 0.26750 0.00330 0.06740 0.20000 0.01900
Sr0 0.26750 0.00330 0.06740 0.80000 0.01900
Caz 0.26620 0.00590 0.56450 0.20000 0.01300
Srz 0.26620 0.00590 0.56450 0.80000 0.01300
Si100 0.00230 0.16910 0.10610 1.00000 0.01000
Al10z 0.99920 0.17250 0.61540 1.00000 0.00900
Al1m0 0.99850 0.81820 0.11760 1.00000 0.01100
Si1mz 0.00160 0.81930 0.60840 1.00000 0.00900
Al200 0.68810 0.11980 0.16740 1.00000 0.01000
Si20z 0.67900 0.11050 0.66780 1.00000 0.01100
Si2m0 0.67930 0.88410 0.17510 1.00000 0.01000
Al2mz 0.68830 0.87650 0.67240 1.00000 0.01000
OA10 0.00310 0.12600 0.99720 1.00000 0.01300
OA1z 0.99640 0.13360 0.49810 1.00000 0.01400
OA20 0.58290 0.99290 0.14330 1.00000 0.01900
OA2z 0.58290 0.99720 0.64500 1.00000 0.01800
OB00 0.82090 0.11250 0.09910 1.00000 0.01900
OB0z 0.79960 0.11880 0.60280 1.00000 0.01700
OBm0 0.80180 0.86420 0.11270 1.00000 0.01700
OBmz 0.82100 0.86740 0.60680 1.00000 0.01700
OC00 0.00430 0.29670 0.12140 1.00000 0.01200
OC0z 0.01160 0.30350 0.63970 1.00000 0.01700
OCm0 0.00720 0.68640 0.12280 1.00000 0.01900
OCmz 0.99870 0.69130 0.61160 1.00000 0.01800
OD00 0.18600 0.12090 0.19250 1.00000 0.01500
OD0z 0.19660 0.11670 0.70010 1.00000 0.01800
ODm0 0.19770 0.87680 0.20840 1.00000 0.01700
ODmz 0.18770 0.87130 0.69940 1.00000 0.01700