#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/30/9003089.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_9003089
loop_
_publ_author_name
'Benna, P.'
'Bruno, E.'
_publ_section_title
;Single-crystal in situ high-temperature structural investigation of the I-1 -
 I2/c phase transition in Ca0.2Sr0.8Al2Si2O8 feldspar T = 200 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1532
_journal_page_last               1541
_journal_volume                  88
_journal_year                    2003
_chemical_formula_sum            'Al2 Ca0.2 O8 Si2 Sr0.8'
_chemical_name_mineral           Feldspar
_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                90.68
_cell_angle_beta                 115.51
_cell_angle_gamma                90.54
_cell_formula_units_Z            8
_cell_length_a                   8.367
_cell_length_b                   12.968
_cell_length_c                   14.266
_cell_volume                     1396.723
_database_code_amcsd             0003178
_diffrn_ambient_temperature      473.15
_exptl_crystal_density_diffrn    3.008
_cod_original_formula_sum        '(Ca.2 Sr.8) Si2 Al2 O8'
_cod_database_code               9003089
loop_
_space_group_symop_operation_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca(0) 0.27040 0.00100 0.06670 0.20000 0.02700 Ca 0
Sr(0) 0.27040 0.00100 0.06670 0.80000 0.02700 Sr 0
Ca(z) 0.26900 0.00590 0.56400 0.20000 0.02300 Ca 0
Sr(z) 0.26900 0.00590 0.56400 0.80000 0.02300 Sr 0
SiT1(00) 0.00730 0.17080 0.10740 1.00000 0.01300 Si 0
AlT1(0z) 0.00310 0.17460 0.61550 1.00000 0.01200 Al 0
AlT1(m0) 0.00210 0.81970 0.11730 1.00000 0.01200 Al 0
SiT1(mz) 0.00690 0.82240 0.60930 1.00000 0.01200 Si 0
AlT2(00) 0.69330 0.11900 0.16790 1.00000 0.01200 Al 0
SiT2(0z) 0.68380 0.11150 0.66870 1.00000 0.01200 Si 0
SiT2(m0) 0.68520 0.88540 0.17480 1.00000 0.01200 Si 0
AlT2(mz) 0.69360 0.87820 0.67240 1.00000 0.01200 Al 0
OA(10) 0.00590 0.12850 0.99830 1.00000 0.01800 O 0
OA(1z) 0.99530 0.12920 0.49720 1.00000 0.01800 O 0
OA(20) 0.59060 0.99700 0.14250 1.00000 0.01700 O 0
OA(2z) 0.58930 0.99740 0.64210 1.00000 0.01700 O 0
OB(00) 0.82650 0.12050 0.10240 1.00000 0.02200 O 0
OB(0z) 0.80690 0.12070 0.60760 1.00000 0.02200 O 0
OB(m0) 0.80990 0.86770 0.11650 1.00000 0.02400 O 0
OB(mz) 0.82860 0.86830 0.60910 1.00000 0.02200 O 0
OC(00) 0.01420 0.29330 0.12320 1.00000 0.02100 O 0
OC(0z) 0.01950 0.30590 0.63690 1.00000 0.02100 O 0
OC(m0) 0.01530 0.68680 0.12420 1.00000 0.02000 O 0
OC(mz) 0.01150 0.69860 0.61290 1.00000 0.02100 O 0
OD(00) 0.18650 0.12010 0.19350 1.00000 0.02400 O 0
OD(0z) 0.19660 0.11440 0.69990 1.00000 0.02100 O 0
OD(m0) 0.19870 0.87750 0.20710 1.00000 0.02200 O 0
OD(mz) 0.18790 0.87040 0.69910 1.00000 0.02400 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:15:13+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003178
