#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004529.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_9004529
loop_
_publ_author_name
'Lager, G. A.'
'Xie, Q.'
'Ross, F. K.'
'Rossman, G. R.'
'Armbruster, T.'
'Rotella, F. J.'
'Schultz, A. J.'
_publ_section_title
;
 Hydrogen-atom positions in P4/nnc vesuvianite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              763
_journal_page_last               768
_journal_volume                  37
_journal_year                    1999
_chemical_formula_sum
'Al4.36 Ca10 F0.72 Fe0.89 H5 Mg1.67 O38.28 Si9 Ti0.08'
_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                   15.533
_cell_length_b                   15.533
_cell_length_c                   11.785
_cell_formula_units_Z            4
_cell_volume                     2843.415
_database_code_amcsd             0005604
_exptl_crystal_density_diffrn    3.496
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_original_formula_sum
'Ca10 Mg1.67 Fe.89 Al4.36 Ti.08 Si9 O38.28 F.72 H5'
_cod_database_code               9004529
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
CaX1 -0.25000 0.25000 0.25000 1.00000 0.01410
CaX2 -0.18912 0.04467 0.37925 1.00000 0.01220
CaX3 -0.10081 -0.18092 0.88893 1.00000 0.02250
CaX4 -0.25000 -0.25000 0.14809 1.00000 0.02130
MgY1 -0.25000 -0.25000 0.03866 0.67000 0.01470
FeY1 -0.25000 -0.25000 0.03866 0.33000 0.01470
AlY2 0.00000 0.00000 0.00000 1.00000 0.00700
MgY3 -0.11277 0.12130 0.12610 0.25000 0.00870
AlY3 -0.11277 0.12130 0.12610 0.59000 0.00870
FeY3 -0.11277 0.12130 0.12610 0.14000 0.00870
TiY3 -0.11277 0.12130 0.12610 0.02000 0.00870
SiZ1 -0.25000 0.25000 0.00000 1.00000 0.00490
SiZ2 -0.18061 0.04075 0.87166 1.00000 0.00780
SiZ3 -0.08374 -0.15045 0.36392 1.00000 0.00870
O1 -0.22076 0.17280 0.08532 1.00000 0.00970
O2 -0.11709 0.16033 0.28020 1.00000 0.01010
O3 -0.04733 0.22270 0.07472 1.00000 0.00930
O4 -0.06106 0.10596 0.46961 1.00000 0.00930
O5 -0.17072 0.01384 0.17913 1.00000 0.01250
O6 -0.12029 -0.27291 0.05820 1.00000 0.01460
O7 0.05582 0.17305 0.32111 1.00000 0.01320
O8 -0.06069 -0.09109 0.06732 1.00000 0.00960
O9 -0.14504 -0.14504 0.25000 1.00000 0.01200
O10 -0.25000 -0.25000 0.86539 1.00000 0.01680
O11 -0.00309 0.06136 0.13598 0.82000 0.01060
F11 -0.00309 0.06136 0.13598 0.18000 0.01060
H1 0.45923 0.48144 0.30831 1.00000 0.13220
H2 0.25000 0.25000 0.28069 1.00000 0.08320
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005604
