#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014245.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_9014245
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 2
;
_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
'Al5.636 As0.067 Bi0.06 Ca9.156 Cl0.064 Fe0.223 Mn0.864 O39 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                   15.5852
_cell_length_b                   15.5852
_cell_length_c                   11.7782
_cell_formula_units_Z            4
_cell_volume                     2860.907
_database_code_amcsd             0019529
_exptl_crystal_density_diffrn    3.426
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_original_formula_sum
'Ca9.156 Mn.864 Bi.06 Fe.223 Al5.636 Si9 As.067 O39 Cl.064'
_cod_database_code               9014245
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 0.87900 0.01045
MnX1 0.75000 0.25000 0.25000 0.12100 0.01045
CaX2 0.81044 0.04569 0.37909 0.96100 0.00884
MnX2 0.81044 0.04569 0.37909 0.03900 0.00884
CaX3 0.90003 0.82040 0.89370 0.98200 0.01510
Bi3 0.91000 0.83680 0.86580 0.01500 0.01000
CaX4 0.75000 0.75000 0.14124 0.50500 0.01160
MnY1A 0.75000 0.75000 0.06105 0.22290 0.00750
FeY1 0.75000 0.75000 0.04018 0.22290 0.00750
AlY2 0.00000 0.00000 0.00000 1.00000 0.00788
AlY3 0.88896 0.12004 0.12631 0.90900 0.00786
MnY3 0.88896 0.12004 0.12631 0.09100 0.00786
SiZ1 0.25000 0.75000 0.00000 1.00000 0.00688
SiZ2 0.82021 0.04095 0.87104 1.00000 0.00628
SiZ3 0.91611 0.84959 0.36419 1.00000 0.00809
AsT1 0.05650 0.05650 0.25000 0.03340 0.01000
O1 0.78047 0.17284 0.08561 1.00000 0.00983
O2 0.88172 0.16035 0.28043 1.00000 0.00970
O3 0.95478 0.22343 0.07585 1.00000 0.01054
O4 0.93917 0.10559 0.46983 1.00000 0.00873
O5 0.82863 0.01285 0.17928 1.00000 0.01184
O6 0.87897 0.72567 0.05563 1.00000 0.01579
O7A 0.82330 0.94365 0.82130 0.56400 0.00930
O7B 0.84210 0.94761 0.81100 0.43600 0.00930
O8 0.93986 0.90809 0.06794 1.00000 0.00873
O9 0.85352 0.85352 0.25000 1.00000 0.01170
O10 0.75000 0.75000 0.86690 1.01000 0.01830
Cl 0.75000 0.75000 0.83100 0.06400 0.02000
O11 0.99715 0.06086 0.13716 1.00000 0.00907
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019529
