#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/42/9004258.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_9004258
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: V4
;
_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 F1.64 Fe1.04 H2.36 Mg0.72 Mn0.08 O38.36 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_formula_units_Z            4
_cell_length_a                   15.563
_cell_length_b                   15.563
_cell_length_c                   11.806
_cell_volume                     2859.495
_database_code_amcsd             0005284
_exptl_crystal_density_diffrn    3.601
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_original_formula_sum
'Si9 Ca10 (Al6 Mg.72 Fe1.04 Ti.16 Mn.08) O38.36 (F1.64 H2.36)'
_cod_database_code               9004258
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 -0.18110 0.04051 0.87127 1.00000 ? Si 0
SiZ3 -0.08262 -0.15057 0.36466 1.00000 ? Si 0
CaX1 0.75000 0.25000 0.25000 1.00000 ? Ca 0
CaX2 -0.18893 0.04375 0.37951 1.00000 ? Ca 0
CaX3 -0.10040 -0.17965 0.88627 1.00000 ? Ca 0
CaX4 0.75000 0.75000 0.14025 1.00000 ? Ca 0
AlY1A 0.75000 0.75000 0.07080 0.75000 0.00630 Al 0
MgY1A 0.75000 0.75000 0.07080 0.09000 0.00630 Mg 0
FeY1A 0.75000 0.75000 0.07080 0.13000 0.00630 Fe 0
TiY1A 0.75000 0.75000 0.07080 0.02000 0.00630 Ti 0
MnY1A 0.75000 0.75000 0.07080 0.01000 0.00630 Mn 0
AlY1B 0.75000 0.75000 0.03920 0.75000 0.00630 Al 0
MgY1B 0.75000 0.75000 0.03920 0.09000 0.00630 Mg 0
FeY1B 0.75000 0.75000 0.03920 0.13000 0.00630 Fe 0
TiY1B 0.75000 0.75000 0.03920 0.02000 0.00630 Ti 0
MnY1B 0.75000 0.75000 0.03920 0.01000 0.00630 Mn 0
AlY2 0.00000 0.00000 0.00000 0.75000 ? Al 0
MgY2 0.00000 0.00000 0.00000 0.09000 ? Mg 0
FeY2 0.00000 0.00000 0.00000 0.13000 ? Fe 0
TiY2 0.00000 0.00000 0.00000 0.02000 ? Ti 0
MnY2 0.00000 0.00000 0.00000 0.01000 ? Mn 0
AlY3 -0.11277 0.12102 0.12651 0.75000 ? Al 0
MgY3 -0.11277 0.12102 0.12651 0.09000 ? Mg 0
FeY3 -0.11277 0.12102 0.12651 0.13000 ? Fe 0
TiY3 -0.11277 0.12102 0.12651 0.02000 ? Ti 0
MnY3 -0.11277 0.12102 0.12651 0.01000 ? Mn 0
O1 -0.21990 0.17274 0.08566 1.00000 ? O 0
O2 -0.11682 0.15984 0.27887 1.00000 ? O 0
O3 -0.04919 0.22171 0.07559 1.00000 ? O 0
O4 -0.06179 0.10600 0.47040 1.00000 ? O 0
O5 -0.16981 0.01553 0.17865 1.00000 ? O 0
O6 0.88244 -0.27133 0.05923 1.00000 ? O 0
O7 0.05604 0.17422 0.32198 1.00000 ? O 0
O8 -0.06064 -0.09015 0.06641 1.00000 ? O 0
O9 -0.14393 -0.14393 0.25000 1.00000 ? O 0
O10A 0.75000 0.75000 0.85070 1.00000 0.01520 O 0
O10B 0.75000 0.75000 0.88120 1.00000 0.01520 O 0
O-H -0.00418 0.06230 0.13570 0.59000 ? O 1
F -0.00418 0.06230 0.13570 0.41000 ? F 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
;
2023-05-10T18:48:48+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 0005284
