#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/30/9003088.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_9003088
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 = 20 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                90.79
_cell_angle_beta                 115.55
_cell_angle_gamma                90.62
_cell_formula_units_Z            8
_cell_length_a                   8.361
_cell_length_b                   12.973
_cell_length_c                   14.259
_cell_volume                     1395.014
_database_code_amcsd             0003177
_diffrn_ambient_temperature      293.15
_exptl_crystal_density_diffrn    3.011
_cod_original_formula_sum        '(Ca.2 Sr.8) Si2 Al2 O8'
_cod_database_code               9003088
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) 0.26940 0.00140 0.06690 0.20000 0.02000 Ca 0
Sr(0) 0.26940 0.00140 0.06690 0.80000 0.02000 Sr 0
Ca(z) 0.26780 0.00720 0.56290 0.20000 0.01600 Ca 0
Sr(z) 0.26780 0.00720 0.56290 0.80000 0.01600 Sr 0
SiT1(00) 0.00700 0.16980 0.10720 1.00000 0.01000 Si 0
AlT1(0z) 0.00290 0.17370 0.61540 1.00000 0.00900 Al 0
AlT1(m0) 0.00220 0.81940 0.11760 1.00000 0.00900 Al 0
SiT1(mz) 0.00680 0.82220 0.60950 1.00000 0.00900 Si 0
AlT2(00) 0.69190 0.11850 0.16690 1.00000 0.00900 Al 0
SiT2(0z) 0.68300 0.11120 0.66810 1.00000 0.00900 Si 0
SiT2(m0) 0.68440 0.88520 0.17540 1.00000 0.00900 Si 0
AlT2(mz) 0.69270 0.87810 0.67240 1.00000 0.00800 Al 0
OA(10) 0.00640 0.12790 0.99780 1.00000 0.01400 O 0
OA(1z) 0.99450 0.12870 0.49660 1.00000 0.01300 O 0
OA(20) 0.58840 0.99650 0.14210 1.00000 0.01300 O 0
OA(2z) 0.58740 0.99670 0.64220 1.00000 0.01300 O 0
OB(00) 0.82510 0.11900 0.10120 1.00000 0.01600 O 0
OB(0z) 0.80610 0.11940 0.60670 1.00000 0.01500 O 0
OB(m0) 0.81000 0.86750 0.11740 1.00000 0.01800 O 0
OB(mz) 0.82750 0.86790 0.60870 1.00000 0.01600 O 0
OC(00) 0.01480 0.29240 0.12420 1.00000 0.01600 O 0
OC(0z) 0.01930 0.30470 0.63810 1.00000 0.01600 O 0
OC(m0) 0.01440 0.68650 0.12290 1.00000 0.01500 O 0
OC(mz) 0.00940 0.69790 0.61190 1.00000 0.01500 O 0
OD(00) 0.18570 0.11840 0.19300 1.00000 0.01700 O 0
OD(0z) 0.19790 0.11320 0.69950 1.00000 0.01600 O 0
OD(m0) 0.19910 0.87680 0.20780 1.00000 0.01500 O 0
OD(mz) 0.18770 0.86970 0.70000 1.00000 0.01800 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
;
2023-05-23T09:15:11+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 0003177
