#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (Thu 18 de Apr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/11/9001138.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_9001138
loop_
_publ_author_name
'Bianchi, R.'
'Pilati, T.'
'Diella, V.'
'Gamaccioli, C. M.'
'Mannucci, G.'
_publ_section_title
;
 A re-examination of thortveitite
 Sample 2 from Setesdalen
;
_journal_name_full               'American Mineralogist'
_journal_page_first              601
_journal_page_last               607
_journal_volume                  73
_journal_year                    1988
_chemical_formula_sum            'Al0.04 O7 Sc1.38 Si1.96 Y0.62'
_chemical_name_mineral           Thortveitite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.65
_cell_angle_gamma                90
_cell_length_a                   6.587
_cell_length_b                   8.547
_cell_length_c                   4.695
_cell_formula_units_Z            2
_cell_volume                     257.908
_database_code_amcsd             0001161
_exptl_crystal_density_diffrn    3.674
_cod_original_formula_sum        '(Sc1.38 Y.62) (Si1.96 Al.04) O7'
_cod_database_code               9001138
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sc 0.00870 0.00880 0.01090 0.00000 0.00070 0.00000
Y 0.00870 0.00880 0.01090 0.00000 0.00070 0.00000
Si 0.00940 0.01010 0.00820 0.00000 0.00010 0.00000
Al 0.00940 0.01010 0.00820 0.00000 0.00010 0.00000
O1 0.01160 0.07060 0.04160 0.00000 0.01170 0.00000
O2 0.01140 0.01130 0.00860 0.00000 0.00000 0.00000
O3 0.02310 0.01030 0.01270 0.00280 0.00340 0.00210
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc 0.00000 0.30670 0.50000 0.69000
Y 0.00000 0.30670 0.50000 0.31000
Si 0.22179 0.00000 -0.08941 0.98000
Al 0.22179 0.00000 -0.08941 0.02000
O1 0.00000 0.00000 0.00000 1.00000
O2 0.38887 0.00000 0.22133 1.00000
O3 0.23544 0.15622 -0.28405 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001161
