#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016909.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_9016909
loop_
_publ_author_name
'Halenius, U.'
'Bosi, F.'
'Gatedal, K.'
_publ_section_title
;
 Crystal structure and chemistry of skarn-associated bismuthian vesuvianite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              566
_journal_page_last               573
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source        'Langban Mn-Fe deposit, central Sweden'
_chemical_formula_sum
'Al5.608 Bi0.496 Ca8.701 Ce0.043 Fe0.612 Mg0.156 Mn0.344 O39 Si8.66'
_chemical_name_mineral           Vesuvianite
_space_group_IT_number           126
_space_group_name_Hall           '-P 4a 2bc'
_space_group_name_H-M_alt        'P 4/n n c :2'
_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                   15.7018
_cell_length_b                   15.7018
_cell_length_c                   11.8648
_cell_formula_units_Z            4
_cell_volume                     2925.225
_database_code_amcsd             0020160
_exptl_crystal_density_diffrn    3.483
_cod_data_source_file            inputs/fixed/downloads/05/05536.cif
_cod_data_source_block           05536
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_original_formula_sum
'Ca8.701 Bi.496 Ce.043 Al5.608 Mn.344 Mg.156 Fe.612 Si8.66 O39'
_cod_database_code               9016909
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 0.75000 0.25000 0.25000 1.00000 0.01690
CaX2 -0.18937 0.04448 0.37940 1.00000 0.01420
BiX3 0.91052 0.83432 0.86868 0.12400 0.02040
CaX3 -0.10225 -0.18232 0.89613 0.81110 0.02390
CaX4 0.75000 0.75000 0.14160 0.45700 0.02910
CeX4 0.75000 0.75000 0.14160 0.04300 0.02910
AlT1 0.05660 0.05660 0.25000 0.10980 0.01200
MnY1 0.75000 0.75000 0.04830 0.34400 0.02670
MgY1 0.75000 0.75000 0.04830 0.15600 0.02670
AlY2 0.00000 0.00000 0.00000 1.04100 0.01280
AlY3 -0.11248 0.12049 0.12697 0.84700 0.01250
FeY3 -0.11248 0.12049 0.12697 0.15300 0.01250
SiZ1 0.75000 0.25000 0.00000 0.93600 0.01000
SiZ2 -0.17996 0.04190 0.87164 0.93100 0.01100
SiZ3 -0.08294 -0.15023 0.36360 1.00000 0.01390
O1 -0.22040 0.17300 0.08520 1.00000 0.01710
O2 -0.11800 0.16020 0.28010 1.00000 0.01900
O4 -0.06180 0.10570 0.46920 1.00000 0.01560
O3 -0.04700 0.22360 0.07570 1.00000 0.01640
O5 -0.17170 0.01350 0.17820 1.00000 0.02060
O6 0.87990 -0.27420 0.05830 1.00000 0.02710
O7 0.05430 0.17120 0.31970 1.00000 0.02720
O8 -0.06040 -0.09100 0.06800 1.00000 0.01760
O9 -0.14400 -0.14400 0.25000 1.00000 0.02050
O10 0.75000 0.75000 0.86580 1.00000 0.05100
O11 -0.00360 0.06200 0.13610 1.00000 0.01670
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020160
