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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004478.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_9004478
loop_
_publ_author_name
'Pavese, A.'
'Prencipe, M.'
'Tribaudino, M.'
_publ_section_title
;
 X-ray and neutron single-crystal study of P4/n vesuvianite
 Sample: X-ray
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1029
_journal_page_last               1037
_journal_volume                  36
_journal_year                    1998
_chemical_formula_sum            'Al4.96 Ca9.5 Fe0.58 H5 Mg0.96 O39 Si9'
_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_length_a                   15.532
_cell_length_b                   15.532
_cell_length_c                   11.821
_cell_volume                     2851.734
_database_code_amcsd             0005552
_exptl_crystal_density_diffrn    3.382
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'Si9 Ca9.5 Al4.96 Mg.96 Fe.58 O39 H5'
_cod_database_code               9004478
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
Si1a 0.25000 0.75000 0.00000 1.00000 0.00560
Si1b 0.75000 0.25000 0.50000 1.00000 0.00420
Si2a 0.68140 0.46020 0.13030 1.00000 0.00580
Si2b 0.45840 0.67960 0.37280 1.00000 0.00470
Si3a 0.34880 0.41290 0.13420 1.00000 0.00650
Si3b 0.41960 0.34960 0.36330 1.00000 0.00560
Ca1 0.75000 0.25000 0.24980 1.00000 0.00770
Ca2a 0.54530 0.31170 0.11950 1.00000 0.00690
Ca2b 0.31000 0.54290 0.37890 1.00000 0.00750
Ca3a 0.59920 0.67840 0.12120 1.00000 0.01110
Ca3b 0.68530 0.60410 0.39590 1.00000 0.01270
Ca4a 0.25000 0.25000 0.35040 0.85000 0.00800
Ca4b 0.25000 0.25000 0.15300 0.15000 0.00800
AlM1a 0.50000 0.50000 0.00000 1.00000 0.00560
AlM1b 0.50000 0.50000 0.50000 1.00000 0.00560
AlM2a 0.38650 0.61990 0.12580 0.75000 0.00290
MgM2a 0.38650 0.61990 0.12580 0.23000 0.00290
FeM2a 0.38650 0.61990 0.12580 0.02000 0.00290
AlM2b 0.62280 0.38930 0.37300 0.73000 0.00290
MgM2b 0.62280 0.38930 0.37300 0.25000 0.00290
FeM2b 0.62280 0.38930 0.37300 0.02000 0.00290
FeM3a 0.25000 0.25000 0.03150 0.85000 0.01170
FeM3b 0.25000 0.25000 0.46300 0.15000 0.01170
O1a 0.27850 0.67250 0.08560 1.00000 0.00800
O1b 0.67330 0.28140 0.41520 1.00000 0.00600
O2a 0.66190 0.38400 0.22310 1.00000 0.00530
O2b 0.38190 0.65760 0.28220 1.00000 0.00900
O3a 0.45230 0.72220 0.07590 1.00000 0.00800
O3b 0.72240 0.45140 0.42510 1.00000 0.00700
O4a 0.60630 0.43910 0.03320 1.00000 0.00800
O4b 0.43740 0.60540 0.47240 1.00000 0.00740
O5a 0.32730 0.51050 0.17750 1.00000 0.00890
O5b 0.51790 0.33150 0.31960 1.00000 0.00750
O6a 0.27190 0.37530 0.05730 1.00000 0.01000
O6b 0.38470 0.27150 0.43790 1.00000 0.01100
O7a 0.67550 0.55620 0.18250 1.00000 0.01000
O7b 0.55600 0.67020 0.32610 1.00000 0.00730
O8a 0.43980 0.40790 0.06500 1.00000 0.00800
O8b 0.40920 0.43910 0.43140 1.00000 0.00900
O9 0.35820 0.35150 0.24940 1.00000 0.00750
O-H10a 0.75000 0.75000 0.12750 1.00000 0.00800
O-H10b 0.75000 0.75000 0.35690 1.00000 0.01200
O-H11a 0.49530 0.56000 0.13670 1.00000 0.00850
O-H11b 0.56290 0.49620 0.36490 1.00000 0.00940