#------------------------------------------------------------------------------
#$Date: 2024-08-07 22:11:15 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/10/9001038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9001038
loop_
_publ_author_name
'Fitzgerald S'
'Rheingold A L'
'Leavens P B'
_publ_section_title
;
 Crystal structure of a non-P4/nnc vesuvianite from Asbestos, Quebec
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1483
_journal_page_last               1488
_journal_volume                  71
_journal_year                    1986
_chemical_formula_sum
'Al13.338 Ca18.94 H7 Mg0.372 Mn0.06 O78 Si17.49'
_chemical_name_mineral           Vesuvianite
_space_group_IT_number           85
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.504
_cell_length_b                   15.504
_cell_length_c                   11.808
_cell_volume                     2838.336
_database_code_amcsd             0001060
_exptl_crystal_density_diffrn    3.369
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'Si17.49 Al13.338 Ca18.94 Mn.06 Mg.372 O78 H7'
_cod_database_code               9001038
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+y,-x,-z
1/2-y,x,z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
-y,1/2+x,-z
y,1/2-x,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
Si1a -0.25000 0.25000 0.50000 1.00000 ? Si 0
Si1b -0.25000 0.25000 0.00000 0.49000 ? Si 0
Al1b1 -0.25000 0.25000 0.00000 0.51000 ? Al 0
Si2a -0.03990 0.31800 0.13080 1.00000 ? Si 0
Si2b -0.04220 0.17970 0.37270 1.00000 ? Si 0
Si3a 0.07950 0.15060 0.63640 1.00000 ? Si 0
Si3b 0.08890 0.34820 -0.13350 1.00000 ? Si 0
Ca1a -0.25000 0.25000 0.24980 1.00000 ? Ca 0
Ca2a 0.19020 -0.04210 0.62150 1.00000 ? Ca 0
Ca2b -0.04570 0.18800 -0.11910 1.00000 ? Ca 0
Ca3a 0.17820 0.40050 0.12220 1.00000 ? Ca 0
Ca3b 0.31470 0.39580 -0.60430 1.00000 ? Ca 0
Cac1 0.25000 0.25000 -0.34980 0.68000 0.00900 Ca 0
Cac2 0.25000 0.25000 -0.14990 0.26000 0.00800 Ca 0
Mnc2 0.25000 0.25000 -0.14990 0.06000 0.00800 Mn 0
Al1a -0.11360 0.11940 0.12530 1.00000 ? Al 0
Al1b2 -0.12290 0.11110 0.62660 1.00000 ? Al 0
Ala1 0.00000 0.00000 0.50000 1.00000 ? Al 0
Ala2 0.00000 0.50000 0.00000 0.91400 ? Al 0
Mga2 0.00000 0.50000 0.00000 0.18600 ? Mg 0
Alb1 0.25000 0.25000 -0.02970 0.50000 0.00300 Al 0
Alb2 0.25000 0.25000 -0.46520 0.50000 0.00300 Al 0
O1a -0.22150 0.17230 0.08580 1.00000 ? O 0
O1b -0.28230 0.17330 0.41440 1.00000 ? O 0
O2a -0.11870 0.15740 0.28080 1.00000 ? O 0
O2b -0.11660 0.33840 0.22390 1.00000 ? O 0
O3a -0.04800 0.22130 0.07680 1.00000 ? O 0
O3b -0.04960 0.27720 0.42400 1.00000 ? O 0
O4a -0.06380 0.10540 0.47280 1.00000 ? O 0
O4b -0.06130 0.39330 0.03260 1.00000 ? O 0
O5a -0.00880 0.32700 -0.17570 1.00000 ? O 0
O5b -0.01900 0.16770 0.67950 1.00000 ? O 0
O6a 0.12900 0.27190 -0.05760 1.00000 ? O 0
O6b 0.11350 0.22930 0.56240 1.00000 ? O 0
O7a 0.05550 0.17010 0.32620 1.00000 ? O 0
O7b 0.05590 0.32500 0.18270 1.00000 ? O 0
O8a 0.09290 0.43810 -0.06310 1.00000 ? O 0
O8b 0.08990 0.06030 0.56870 1.00000 ? O 0
O9a 0.14180 0.14810 0.75100 1.00000 ? O 0
O10a 0.25000 0.25000 0.12350 0.50000 ? O 0
O-H10a 0.25000 0.25000 0.12350 0.50000 ? O 1
O10b -0.25000 -0.25000 -0.35680 0.50000 ? O 0
O-H10b -0.25000 -0.25000 -0.35680 0.50000 ? O 1
O-H11a -0.00540 0.05920 0.13690 1.00000 ? O 1
O-H11b -0.06400 -0.00400 0.63510 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
;
2023-05-18T11:36:34+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
;
2024-08-02T12:19:54+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH10a' -> 'O-H10a'
'OH10b' -> 'O-H10b'
'OH11a' -> 'O-H11a'
'OH11b' -> 'O-H11b'
;
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 'Al1b'  converted to 'Al1b1'
duplicated label 'Al1b' at index 16 converted to 'Al1b2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001060
