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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/42/9004256.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_9004256
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: V12
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1065
_journal_page_last               1075
_journal_volume                  30
_journal_year                    1992
_chemical_formula_sum            'Al5.67 Ca10 Fe0.63 H4 Mg0.56 O39 Si9 Ti0.14'
_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                   15.522
_cell_length_b                   15.522
_cell_length_c                   11.802
_cell_volume                     2843.485
_database_code_amcsd             0005282
_exptl_crystal_density_diffrn    3.481
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_original_formula_sum        'Si9 Ca10 (Al5.67 Mg.56 Fe.63 Ti.14) O39 H4'
_cod_database_code               9004256
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_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 0.00600
SiZ2 -0.18089 0.04110 0.87099 1.00000 0.00620
SiZ3 -0.08314 -0.15084 0.36482 1.00000 0.00720
CaX1 0.75000 0.25000 0.25000 1.00000 0.00760
CaX2 -0.18919 0.04379 0.37990 1.00000 0.00790
CaX3 -0.10132 -0.18123 0.88698 1.00000 0.01690
CaX4 0.75000 0.75000 0.14934 1.00000 0.00990
AlY1A 0.75000 0.75000 0.03580 0.81000 0.01090
MgY1A 0.75000 0.75000 0.03580 0.08000 0.01090
FeY1A 0.75000 0.75000 0.03580 0.09000 0.01090
TiY1A 0.75000 0.75000 0.03580 0.02000 0.01090
AlY2 0.00000 0.00000 0.00000 0.81000 0.00720
MgY2 0.00000 0.00000 0.00000 0.08000 0.00720
FeY2 0.00000 0.00000 0.00000 0.09000 0.00720
TiY2 0.00000 0.00000 0.00000 0.02000 0.00720
AlY3 -0.11203 0.12089 0.12640 0.81000 0.00670
MgY3 -0.11203 0.12089 0.12640 0.08000 0.00670
FeY3 -0.11203 0.12089 0.12640 0.09000 0.00670
TiY3 -0.11203 0.12089 0.12640 0.02000 0.00670
O1 -0.21915 0.17269 0.08546 1.00000 0.00820
O2 -0.11732 0.15964 0.27828 1.00000 0.00890
O3 -0.04911 0.22149 0.07643 1.00000 0.00830
O4 -0.06227 0.10658 0.47022 1.00000 0.00840
O5 -0.17019 0.01500 0.17833 1.00000 0.00990
O6 0.88108 -0.27075 0.06013 1.00000 0.01320
O7 0.05579 0.17308 0.32192 1.00000 0.01150
O8 -0.06098 -0.09101 0.06618 1.00000 0.00880
O9 -0.14454 -0.14454 0.25000 1.00000 0.01020
O10A 0.75000 0.75000 0.86610 1.00000 0.01510
O-H -0.00480 0.06155 0.13637 1.00000 0.00950