#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/42/9004257.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_9004257
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: V27
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1065
_journal_page_last               1075
_journal_volume                  30
_journal_year                    1992
_chemical_formula_sum
'Al5.84 Ca9.9 Cl0.08 F1.12 Fe0.72 H2.8 Mg0.8 Na0.1 O38.8 Si9 Ti0.64'
_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_formula_units_Z            4
_cell_length_a                   15.558
_cell_length_b                   15.558
_cell_length_c                   11.805
_cell_volume                     2857.416
_database_code_amcsd             0005283
_exptl_crystal_density_diffrn    3.597
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_original_formula_sum
'Si9 (Ca9.9 Na.1) (Al5.84 Mg.8 Ti.64 Fe.72) O38.8 (F1.12 Cl.08 H2.8)'
_cod_database_code               9004257
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
SiZ1 0.75000 0.25000 0.00000 1.00000 ? Si 0
SiZ2 -0.18083 0.04030 0.87134 1.00000 ? Si 0
SiZ3 -0.08302 -0.15077 0.36466 1.00000 ? Si 0
CaX1 0.75000 0.25000 0.25000 0.99000 ? Ca 0
NaX1 0.75000 0.25000 0.25000 0.01000 ? Na 0
CaX2 -0.18912 0.04380 0.37967 0.99000 ? Ca 0
NaX2 -0.18912 0.04380 0.37967 0.01000 ? Na 0
CaX3 -0.10004 -0.17951 0.88558 0.99000 ? Ca 0
NaX3 -0.10004 -0.17951 0.88558 0.01000 ? Na 0
CaX4 0.75000 0.75000 0.13981 0.99000 ? Ca 0
NaX4 0.75000 0.75000 0.13981 0.01000 ? Na 0
AlY1A 0.75000 0.75000 0.06590 0.73000 0.00660 Al 0
MgY1A 0.75000 0.75000 0.06590 0.10000 0.00660 Mg 0
TiY1A 0.75000 0.75000 0.06590 0.08000 0.00660 Ti 0
FeY1A 0.75000 0.75000 0.06590 0.09000 0.00660 Fe 0
AlY1B 0.75000 0.75000 0.03330 0.73000 0.00660 Al 0
MgY1B 0.75000 0.75000 0.03330 0.10000 0.00660 Mg 0
TiY1B 0.75000 0.75000 0.03330 0.08000 0.00660 Ti 0
FeY1B 0.75000 0.75000 0.03330 0.09000 0.00660 Fe 0
AlY2 0.00000 0.00000 0.00000 0.73000 ? Al 0
MgY2 0.00000 0.00000 0.00000 0.10000 ? Mg 0
TiY2 0.00000 0.00000 0.00000 0.08000 ? Ti 0
FeY2 0.00000 0.00000 0.00000 0.09000 ? Fe 0
AlY3 -0.11165 0.12058 0.12695 0.73000 ? Al 0
MgY3 -0.11165 0.12058 0.12695 0.10000 ? Mg 0
TiY3 -0.11165 0.12058 0.12695 0.08000 ? Ti 0
FeY3 -0.11165 0.12058 0.12695 0.09000 ? Fe 0
O1 -0.21997 0.17262 0.08522 1.00000 ? O 0
O2 -0.11677 0.15967 0.27911 1.00000 ? O 0
O3 -0.04923 0.22180 0.07596 1.00000 ? O 0
O4 -0.06178 0.10619 0.47002 1.00000 ? O 0
O5 -0.17033 0.01483 0.17876 1.00000 ? O 0
O6 0.88181 -0.27135 0.05954 1.00000 ? O 0
O7 0.05602 0.17430 0.32218 1.00000 ? O 0
O8 -0.06078 -0.09047 0.06683 1.00000 ? O 0
O9 -0.14426 -0.14426 0.25000 1.00000 ? O 0
O10A 0.75000 0.75000 0.83800 1.00000 0.01270 O 0
O10B 0.75000 0.75000 0.88240 1.00000 0.01270 O 0
O-H -0.00465 0.06220 0.13571 0.70000 ? O 1
F -0.00465 0.06220 0.13571 0.28000 ? F 0
Cl -0.00465 0.06220 0.13571 0.02000 ? Cl 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:48:47+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:32+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH' -> 'O-H'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005283
