#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/30/9003090.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_9003090
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 = 400 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                90.46
_cell_angle_beta                 115.49
_cell_angle_gamma                90.30
_cell_formula_units_Z            8
_cell_length_a                   8.377
_cell_length_b                   12.971
_cell_length_c                   14.275
_cell_volume                     1400.001
_database_code_amcsd             0003179
_diffrn_ambient_temperature      673.15
_exptl_crystal_density_diffrn    3.001
_cod_original_formula_sum        '(Ca.2 Sr.8) Si2 Al2 O8'
_cod_database_code               9003090
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) 0.27130 -0.00020 0.06650 0.20000 0.03400 Ca 0
Sr(0) 0.27130 -0.00020 0.06650 0.80000 0.03400 Sr 0
Ca(z) 0.27020 0.00410 0.56500 0.20000 0.03100 Ca 0
Sr(z) 0.27020 0.00410 0.56500 0.80000 0.03100 Sr 0
SiT1(00) 0.00740 0.17250 0.10790 1.00000 0.01600 Si 0
AlT1(0z) 0.00270 0.17620 0.61580 1.00000 0.01600 Al 0
AlT1(m0) 0.00240 0.82050 0.11680 1.00000 0.01600 Al 0
SiT1(mz) 0.00730 0.82340 0.60900 1.00000 0.01600 Si 0
AlT2(00) 0.69450 0.11970 0.16910 1.00000 0.01600 Al 0
SiT2(0z) 0.68460 0.11230 0.67000 1.00000 0.01500 Si 0
SiT2(m0) 0.68620 0.88600 0.17400 1.00000 0.01600 Si 0
AlT2(mz) 0.69420 0.87860 0.67170 1.00000 0.01600 Al 0
OA(10) 0.00540 0.12920 0.99940 1.00000 0.02400 O 0
OA(1z) 0.99500 0.12980 0.49790 1.00000 0.02500 O 0
OA(20) 0.59200 0.99830 0.14310 1.00000 0.02400 O 0
OA(2z) 0.59130 0.99850 0.64260 1.00000 0.02400 O 0
OB(00) 0.82780 0.12370 0.10390 1.00000 0.02900 O 0
OB(0z) 0.80790 0.12410 0.60970 1.00000 0.03100 O 0
OB(m0) 0.81000 0.86960 0.11490 1.00000 0.03400 O 0
OB(mz) 0.82920 0.87000 0.60800 1.00000 0.02900 O 0
OC(00) 0.01470 0.29530 0.12120 1.00000 0.03000 O 0
OC(0z) 0.01880 0.30800 0.63400 1.00000 0.02800 O 0
OC(m0) 0.01720 0.68790 0.12740 1.00000 0.02800 O 0
OC(mz) 0.01270 0.70010 0.61500 1.00000 0.02900 O 0
OD(00) 0.18630 0.12210 0.19430 1.00000 0.03200 O 0
OD(0z) 0.19660 0.11610 0.70120 1.00000 0.02900 O 0
OD(m0) 0.19770 0.87940 0.20580 1.00000 0.03000 O 0
OD(mz) 0.18770 0.87170 0.69790 1.00000 0.03200 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
;
2023-05-23T09:15:15+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 0003179
