#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014836.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_9014836
loop_
_publ_author_name
'Groat, L. A.'
'Evans, R. J.'
_publ_section_title
;
 Crystal chemistry of Bi- and Mn-bearing vesuvianite from Langban, Sweden
 Note: sample vesuvianite 1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1627
_journal_page_last               1634
_journal_paper_doi               10.2138/am.2012.4091
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Langban,Sweden
_chemical_formula_sum
'Al6 As0.078 Bi0.276 Ca8.935 Cl0.4 Mn4.579 O38.63 Si9'
_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                   15.5948
_cell_length_b                   15.5948
_cell_length_c                   11.7794
_cell_formula_units_Z            4
_cell_volume                     2864.724
_database_code_amcsd             0019528
_exptl_crystal_density_diffrn    3.988
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_original_formula_sum
'Ca8.935 Mn4.579 Bi.276 Al6 Si9 As.078 O38.63 Cl.4'
_cod_database_code               9014836
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 0.90000 0.01270
MnX1 0.75000 0.25000 0.25000 0.10000 0.01270
CaX2 0.81066 0.04548 0.37882 1.00000 0.01230
CaX3 0.90230 0.82050 0.89350 0.88000 0.01890
Bi3 0.91070 0.83650 0.86840 0.06900 0.01200
CaX4 0.75000 0.75000 0.13690 0.51500 0.01420
MnY1 0.75000 0.75000 0.05670 0.47900 0.01550
AlY2 0.00000 0.00000 0.00000 1.00000 0.01000
AlY3 0.88771 0.12017 0.12598 1.00000 0.01030
MnY3 0.88771 0.12017 0.12598 1.00000 0.01030
SiZ1 0.25000 0.75000 0.00000 1.00000 0.00870
SiZ2 0.82001 0.04132 0.87112 1.00000 0.00730
SiZ3 0.91633 0.84938 0.36405 1.00000 0.01150
AsT1 0.05550 0.05550 0.25000 0.03900 0.05500
O1 0.77970 0.17300 0.08520 1.00000 0.01240
O2 0.88190 0.16030 0.28090 1.00000 0.01060
O3 0.95410 0.22340 0.07560 1.00000 0.01140
O4 0.93910 0.10550 0.46930 1.00000 0.01110
O5 0.82840 0.01250 0.17930 1.00000 0.01410
O6 0.87940 0.72640 0.05810 1.00000 0.01920
O7A 0.82300 0.94350 0.82200 0.61000 0.01130
O7B 0.84100 0.94930 0.81230 0.39000 0.01130
O8 0.93940 0.90830 0.06820 1.00000 0.01050
O9 0.85410 0.85410 0.25000 1.00000 0.01350
O10 0.75000 0.75000 0.88300 0.63000 0.02100
Cl 0.75000 0.75000 0.84400 0.40000 0.02600
O11 0.99670 0.06080 0.13640 1.00000 0.01000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019528
