#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/42/9004259.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_9004259
loop_
_publ_author_name
'Groat, L. A.'
'Hawthorne, F. C.'
'Ercit, T. S.'
_publ_section_title
;
 The role of fluorine in vesuvianite: A crystal-structure study
 Sample: V33
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1065
_journal_page_last               1075
_journal_volume                  30
_journal_year                    1992
_chemical_formula_sum
'Al6 Ca10 F1.88 Fe0.88 H2.12 Mg0.8 Mn0.16 O38.12 Si9 Ti0.16'
_chemical_name_mineral           Vesuvianite
_space_group_IT_number           126
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.538
_cell_length_b                   15.538
_cell_length_c                   11.786
_cell_volume                     2845.487
_database_code_amcsd             0005285
_exptl_crystal_density_diffrn    3.614
_cod_original_cell_volume        2845.488
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_original_formula_sum
'Si9 Ca10 (Al6 Mg.8 Fe.88 Ti.16 Mn.16) O38.12 (F1.88 H2.12)'
_cod_database_code               9004259
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,1/2+z
y,x,1/2-z
1/2+y,-x,-z
1/2-y,x,z
1/2+x,-y,1/2+z
1/2-x,y,1/2-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2-z
-y,1/2+x,-z
y,1/2-x,z
-x,1/2+y,1/2+z
x,1/2-y,1/2-z
-x,-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
SiZ1 0.00680 0.00680 0.00600 0.00000 0.00000 0.00000
SiZ2 0.00550 0.00600 0.00660 0.00040 -0.00040 0.00050
SiZ3 0.00990 0.00510 0.00620 -0.00030 0.00010 0.00010
CaX1 0.01700 0.00770 0.00650 0.00000 0.00000 0.00000
CaX2 0.00630 0.00900 0.00720 0.00090 -0.00050 0.00010
CaX3 0.00930 0.00840 0.01700 0.00130 -0.00350 -0.00200
CaX4 0.01110 0.01110 0.01710 0.00000 0.00000 0.00000
AlY2 0.00570 0.00640 0.00900 0.00080 -0.00010 0.00070
MgY2 0.00570 0.00640 0.00900 0.00080 -0.00010 0.00070
FeY2 0.00570 0.00640 0.00900 0.00080 -0.00010 0.00070
TiY2 0.00570 0.00640 0.00900 0.00080 -0.00010 0.00070
MnY2 0.00570 0.00640 0.00900 0.00080 -0.00010 0.00070
AlY3 0.00770 0.00720 0.00760 -0.00060 0.00080 -0.00010
MgY3 0.00770 0.00720 0.00760 -0.00060 0.00080 -0.00010
FeY3 0.00770 0.00720 0.00760 -0.00060 0.00080 -0.00010
TiY3 0.00770 0.00720 0.00760 -0.00060 0.00080 -0.00010
MnY3 0.00770 0.00720 0.00760 -0.00060 0.00080 -0.00010
O1 0.01290 0.00750 0.00940 0.00080 0.00070 0.00210
O2 0.00960 0.00880 0.01090 -0.00180 -0.00390 -0.00030
O3 0.00970 0.00590 0.00680 0.00070 0.00130 0.00000
O4 0.00750 0.00680 0.00850 0.00030 0.00080 0.00170
O5 0.00860 0.01230 0.00910 0.00390 0.00190 -0.00150
O6 0.02020 0.01030 0.01100 0.00320 0.00300 0.00300
O7 0.00700 0.01520 0.01140 0.00190 0.00130 0.00230
O8 0.00670 0.00790 0.01050 0.00010 0.00220 0.00130
O9 0.01200 0.01200 0.00830 -0.00380 -0.00040 0.00040
OH 0.00580 0.00850 0.00380 -0.00130 -0.00110 -0.00040
F 0.00580 0.00850 0.00380 -0.00130 -0.00110 -0.00040
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
SiZ1 0.75000 0.25000 0.00000 1.00000 ?
SiZ2 -0.18097 0.04035 0.87121 1.00000 ?
SiZ3 -0.08293 -0.15062 0.36465 1.00000 ?
CaX1 0.75000 0.25000 0.25000 1.00000 ?
CaX2 -0.18908 0.04425 0.37937 1.00000 ?
CaX3 -0.10062 -0.17962 0.88753 1.00000 ?
CaX4 0.75000 0.75000 0.14147 1.00000 ?
AlY1A 0.75000 0.75000 0.07470 0.75000 0.00520
MgY1A 0.75000 0.75000 0.07470 0.10000 0.00520
FeY1A 0.75000 0.75000 0.07470 0.11000 0.00520
TiY1A 0.75000 0.75000 0.07470 0.02000 0.00520
MnY1A 0.75000 0.75000 0.07470 0.02000 0.00520
AlY1B 0.75000 0.75000 0.04360 0.75000 0.00520
MgY1B 0.75000 0.75000 0.04360 0.10000 0.00520
FeY1B 0.75000 0.75000 0.04360 0.11000 0.00520
TiY1B 0.75000 0.75000 0.04360 0.02000 0.00520
MnY1B 0.75000 0.75000 0.04360 0.02000 0.00520
AlY2 0.00000 0.00000 0.00000 0.75000 ?
MgY2 0.00000 0.00000 0.00000 0.10000 ?
FeY2 0.00000 0.00000 0.00000 0.11000 ?
TiY2 0.00000 0.00000 0.00000 0.02000 ?
MnY2 0.00000 0.00000 0.00000 0.02000 ?
AlY3 -0.11239 0.12085 0.12675 0.75000 ?
MgY3 -0.11239 0.12085 0.12675 0.10000 ?
FeY3 -0.11239 0.12085 0.12675 0.11000 ?
TiY3 -0.11239 0.12085 0.12675 0.02000 ?
MnY3 -0.11239 0.12085 0.12675 0.02000 ?
O1 -0.21981 0.17311 0.08541 1.00000 ?
O2 -0.11679 0.15997 0.27914 1.00000 ?
O3 -0.04840 0.22178 0.07583 1.00000 ?
O4 -0.06142 0.10631 0.47040 1.00000 ?
O5 -0.17025 0.01516 0.17909 1.00000 ?
O6 0.88171 -0.27182 0.05783 1.00000 ?
O7 0.05618 0.17355 0.32117 1.00000 ?
O8 -0.06060 -0.09045 0.06637 1.00000 ?
O9 -0.14457 -0.14457 0.25000 1.00000 ?
O10A 0.75000 0.75000 0.85520 1.00000 0.01520
O10B 0.75000 0.75000 0.87640 1.00000 0.01520
O-H -0.00398 0.06138 0.13612 0.53000 ?
F -0.00398 0.06138 0.13612 0.47000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005285