#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/10/9001022.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_9001022
loop_
_publ_author_name
'Fitzgerald, S.'
'Rheingold, A. L.'
'Leavens, P. B.'
_publ_section_title
;
 Crystal structure of Cu-bearing vesuvianite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1011
_journal_page_last               1014
_journal_volume                  71
_journal_year                    1986
_chemical_formula_sum
;Al5.425 Ca9.14 Cu0.355 F0.533 Fe0.145 H4.25 Mg0.28 Mn0.34 O38.25 Si8.755
 Zn0.484
;
_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                   15.532
_cell_length_b                   15.532
_cell_length_c                   11.776
_cell_volume                     2840.878
_database_code_amcsd             0001044
_exptl_crystal_density_diffrn    3.443
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_original_formula_sum
'Si8.755 Al5.425 Ca9.14 Mn.34 Cu.355 Fe.145 Mg.28 Zn.484 O38.25 F.533 H4.25'
_cod_database_code               9001022
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_type_symbol
_atom_site_attached_hydrogens
Si1 -0.25000 0.25000 0.00000 0.75500 Si 0
Al1_1 -0.25000 0.25000 0.00000 0.24500 Al 0
Si2 -0.04040 0.18100 0.37130 1.00000 Si 0
Si3 -0.08320 -0.15090 0.36470 1.00000 Si 0
Ca1 -0.25000 0.25000 0.25000 1.00000 Ca 0
Ca2 -0.18900 0.04410 0.37930 1.00000 Ca 0
Ca3 0.10120 0.31970 0.38890 1.00000 Ca 0
Cac 0.25000 0.25000 0.64520 0.14000 Ca 0
Mnc 0.25000 0.25000 0.64520 0.34000 Mn 0
Cub 0.25000 0.25000 0.55880 0.35500 Cu 0
Feb 0.25000 0.25000 0.55880 0.14500 Fe 0
Al1_2 -0.11270 0.12140 0.12660 0.79500 Al 0
Mg -0.11270 0.12140 0.12660 0.07000 Mg 0
Zn -0.11270 0.12140 0.12660 0.12100 Zn 0
Ala 0.00000 0.50000 0.50000 1.00000 Al 0
O1 -0.22000 0.17270 0.08580 1.00000 O 0
O2 -0.11680 0.15980 0.27910 1.00000 O 0
O3 -0.04890 0.22190 0.07550 1.00000 O 0
O4 -0.06150 0.10620 0.47020 1.00000 O 0
O5 -0.17040 0.01460 0.17850 1.00000 O 0
O6 0.11880 0.22840 0.55820 1.00000 O 0
O7 0.05640 0.17380 0.32220 1.00000 O 0
O8 0.06030 0.40940 0.56700 1.00000 O 0
O9 0.14480 -0.14480 0.25000 0.50000 O 0
O-H10 0.25000 0.25000 0.36350 0.25000 O 1
F10 0.25000 0.25000 0.36350 0.53300 F 0
O-H11 -0.00390 0.06190 0.13630 1.00000 O 1
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
;
2023-05-18T11:36:33+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
;
2024-08-02T12:19:53+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH10' -> 'O-H10'
'OH11' -> 'O-H11'
;
3
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:08+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al1'  converted to 'Al1_1'
duplicated label 'Al1' at index 11 converted to 'Al1_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001044
