#------------------------------------------------------------------------------
#$Date: 2023-07-06 21:05:47 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/38/9003824.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_9003824
loop_
_publ_author_name
'Galuskina, I. O.'
'Galuskin, E. V.'
'Dzierzanowski, P.'
'Armbruster, T.'
'Kozanecki, M.'
_publ_section_title
;
 A natural scandian garnet
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1688
_journal_page_last               1692
_journal_paper_doi               10.2138/am.2005.1981
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum
;Al0.42 Ca2.97 Cr0.152 Fe1.025 Hf0.008 Mg0.124 O12 Sc0.154 Si1.899 Ti0.654
 V0.004 Zr0.584
;
_chemical_name_mineral           Andradite
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.331
_cell_length_b                   12.331
_cell_length_c                   12.331
_cell_volume                     1874.972
_cell_formula_units_Z            8
_database_code_amcsd             0003948
_exptl_crystal_density_diffrn    3.805
_cod_original_cell_volume        1874.973
_cod_original_formula_sum
;Ca2.97 Mg.124 Fe1.025 Zr.584 Ti.654 Sc.154 Cr.152 Hf.008 V.004 Si1.899 Al.42
 O12
;
_cod_database_code               9003824
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
z,1/2-x,1/2+y
1/2+z,-x,+y
-y,1/2+z,1/2-x
1/2-y,+z,-x
x,1/2-y,1/2+z
1/2+x,-y,+z
-z,1/2+x,1/2-y
1/2-z,+x,-y
y,1/2-z,1/2+x
1/2+y,-z,+x
-x,1/2+y,1/2-z
1/2-x,+y,-z
3/4+x,1/4-z,3/4-y
1/4+x,3/4-z,1/4-y
3/4-z,1/4+y,3/4+x
1/4-z,3/4+y,1/4+x
3/4+y,1/4-x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4+z,3/4+y
1/4-x,3/4+z,1/4+y
3/4+z,1/4-y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-y,1/4+x,3/4+z
1/4-y,3/4+x,1/4+z
1/4+x,1/4+z,1/4+y
3/4+x,3/4+z,3/4+y
1/4-z,1/4-y,1/4-x
3/4-z,3/4-y,3/4-x
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-x,1/4-z,1/4-y
3/4-x,3/4-z,3/4-y
1/4+z,1/4+y,1/4+x
3/4+z,3/4+y,3/4+x
1/4-y,1/4-x,1/4-z
3/4-y,3/4-x,3/4-z
1/2+z,x,1/2-y
+z,1/2+x,-y
1/2-y,-z,1/2+x
-y,1/2-z,+x
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-z,-x,1/2+y
-z,1/2-x,+y
1/2+y,z,1/2-x
+y,1/2+z,-x
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/2-z,1/2+x,y
-z,+x,1/2+y
1/2+y,1/2-z,-x
+y,-z,1/2-x
1/2-x,1/2+y,z
-x,+y,1/2+z
1/2+z,1/2-x,-y
+z,-x,1/2-y
1/2-y,1/2+z,x
-y,+z,1/2+x
1/2+x,1/2-y,-z
+x,-y,1/2-z
3/4-x,3/4+z,1/4-y
1/4-x,1/4+z,3/4-y
3/4+z,3/4-y,1/4+x
1/4+z,1/4-y,3/4+x
3/4-y,3/4+x,1/4-z
1/4-y,1/4+x,3/4-z
3/4+x,3/4-z,1/4+y
1/4+x,1/4-z,3/4+y
3/4-z,3/4+y,1/4-x
1/4-z,1/4+y,3/4-x
3/4+y,3/4-x,1/4+z
1/4+y,1/4-x,3/4+z
1/4-x,3/4-z,3/4+y
3/4-x,1/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,1/4-x
1/4-y,3/4-x,3/4+z
3/4-y,1/4-x,1/4+z
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,1/4-y,1/4+x
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,1/4-z
-z,-x,-y
1/2-z,1/2-x,1/2-y
y,z,x
1/2+y,1/2+z,1/2+x
-x,-y,-z
1/2-x,1/2-y,1/2-z
z,x,y
1/2+z,1/2+x,1/2+y
-y,-z,-x
1/2-y,1/2-z,1/2-x
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
CaA 0.87500 0.00000 0.75000 0.99000 0.01740 Ca 0
MgA 0.87500 0.00000 0.75000 0.01000 0.01740 Mg 0
Fe3+B 0.00000 0.00000 0.00000 0.33200 0.01190 Fe 0
ZrB 0.00000 0.00000 0.00000 0.29200 0.01190 Zr 0
Ti4+B 0.00000 0.00000 0.00000 0.14700 0.01190 Ti 0
ScB 0.00000 0.00000 0.00000 0.07700 0.01190 Sc 0
CrB 0.00000 0.00000 0.00000 0.07600 0.01190 Cr 0
MgB 0.00000 0.00000 0.00000 0.04700 0.01190 Mg 0
Fe2+B 0.00000 0.00000 0.00000 0.02000 0.01190 Fe 0
HfB 0.00000 0.00000 0.00000 0.00400 0.01190 Hf 0
VB 0.00000 0.00000 0.00000 0.00200 0.01190 V 0
SiT 0.12500 0.00000 0.75000 0.63300 0.01000 Si 0
AlT 0.12500 0.00000 0.75000 0.14000 0.01000 Al 0
Ti4+T 0.12500 0.00000 0.75000 0.12000 0.01000 Ti 0
Fe3+T 0.12500 0.00000 0.75000 0.10700 0.01000 Fe 0
O 0.03660 0.04930 0.65390 1.00000 0.01940 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
;
2023-05-23T09:14:38+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 0003948
