#------------------------------------------------------------------------------
#$Date: 2016-12-24 13:25:09 +0200 (Sat, 24 Dec 2016) $
#$Revision: 189386 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/48/1544869.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1544869
loop_
_publ_author_name
'Ohkawa, M.'
'Armbruster, T.'
'Galuskin, E.'
_publ_section_title
;
 Structural investigation of low-symmetry vesuvianite collected from
 Tojyo, Hiroshima, Japan: Implications for hydrogarnet-like substitution
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              69
_journal_page_last               76
_journal_volume                  104
_journal_year                    2009
_chemical_formula_sum
'Al9.61 Ca18.97 Fe1.49 H9.43 Mg1.81 O78 Si17.74'
_chemical_name_common            '[Ca18][Ca][Al,Fe]12[Fe,Al]Si18O69(OH)9'
_chemical_name_mineral           'natural vesuvianite'
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_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_formula_units_Z            2
_cell_length_a                   15.576(2)
_cell_length_b                   15.576(2)
_cell_length_c                   11.835(2)
_cell_volume                     2871.3(7)
_cod_data_source_file            vesuvianite.cif
_cod_data_source_block           vesuvianite
_cod_original_formula_sum
'Ca18.97 Al9.61 Fe1.49 Mg1.81 Si17.74 H9.43 O78'
_cod_database_code               1544869
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y+1/2, z'
'x+1/2, y+1/2, -z'
'-y+1/2, x, z'
'y+1/2, -x, -z'
'y, -x+1/2, z'
'-y, x+1/2, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Z1a 0.9480 -0.250000 0.250000 0.000000 Uiso 0.007067 Si
Z1b 0.7080 -0.250000 0.250000 0.500000 Uiso 0.011967 Si
Z2a 1.0 -0.03988(7) 0.31875(8) 0.12959(9) Uiso 0.010600 Si
Z2b 1.0 -0.04162(7) 0.17993(7) 0.37295(9) Uiso 0.010533 Si
Z3a 1.0 0.08617(7) 0.34856(8) -0.13400(10) Uiso 0.011600 Si
Z3b 1.0 0.08177(8) 0.15005(7) 0.63709(10) Uiso 0.011200 Si
Y1a 1.0 0.000000 0.000000 0.000000 Uiso 0.010267 Al
Y1b 1.0 -0.500000 0.000000 0.500000 Uiso 0.010667 Al
Y2a 0.9160 -0.11341(7) 0.12049(7) 0.12578(9) Uiso 0.011267 Al
Y2a 0.0840 -0.11341(7) 0.12049(7) 0.12578(9) Uiso 0.011267 Fe
Y2b 0.9310 -0.38939(8) 0.12117(8) 0.37221(10) Uiso 0.011800 Al
Y2b 0.0690 -0.38939(8) 0.12117(8) 0.37221(10) Uiso 0.011800 Fe
X1 1.0 -0.250000 0.250000 0.25200(10) Uiso 0.013067 Ca
X2a 1.0 -0.04543(6) 0.18837(6) -0.11923(7) Uiso 0.012200 Ca
X2b 1.0 0.19004(6) -0.04198(6) 0.62237(7) Uiso 0.013267 Ca
X3a 1.0 0.09926(6) 0.17908(6) 0.11909(8) Uiso 0.017833 Ca
X3b 1.0 -0.39662(6) -0.18462(6) -0.39468(8) Uiso 0.017667 Ca
O1a 1.0 -0.22167(18) 0.17285(17) 0.0859(2) Uiso 0.012633 O
O1b 1.0 -0.28118(18) 0.16938(18) 0.4114(4) Uiso 0.015633 O
O2a 1.0 -0.11641(18) 0.33888(18) 0.2222(2) Uiso 0.014067 O
O2b 1.0 -0.11732(18) 0.15831(18) 0.2810(4) Uiso 0.013833 O
O3a 1.0 -0.04731(18) 0.22201(17) 0.0761(2) Uiso 0.012500 O
O3b 1.0 -0.04975(18) 0.27669(18) 0.4255(2) Uiso 0.013233 O
O4a 1.0 -0.06061(18) 0.39355(17) 0.0326(2) Uiso 0.013667 O
O4b 1.0 -0.06242(17) 0.10594(17) 0.4723(2) Uiso 0.012300 O
O5a 1.0 -0.0114(2) 0.32767(18) -0.1764(2) Uiso 0.014933 O
O5b 1.0 -0.0155(2) 0.16755(18) 0.6819(2) Uiso 0.015567 O
O6a 1.0 0.1239(2) 0.27218(18) -0.0570(2) Uiso 0.016767 O
O6b 1.0 0.1160(2) 0.22802(18) 0.5619(2) Uiso 0.016867 O
O7a 1.0 0.05606(18) 0.3253(2) 0.1810(4) Uiso 0.016667 O
O7b 1.0 0.05577(18) 0.17164(18) 0.3251(4) Uiso 0.014933 O
O8a 1.0 0.09207(17) 0.43883(18) -0.0654(2) Uiso 0.012800 O
O8b 1.0 0.09049(18) 0.06050(18) 0.5685(4) Uiso 0.014233 O
O9 1.0 0.1463(2) 0.3558(2) -0.2493(2) Uiso 0.015433 O
O10a 1.0 0.250000 0.250000 0.1303(5) Uiso 0.021867 O
O10b 1.0 -0.250000 -0.250000 -0.3594(7) Uiso 0.022800 O
O11a 1.0 -0.0045(2) 0.0605(2) 0.1351(2) Uiso 0.014167 O
O11b 1.0 -0.4955(2) 0.0625(2) 0.3643(4) Uiso 0.015167 O
X'a 0.7940 0.250000 0.250000 0.6500(2) Uiso 0.014367 Ca
Y'a 0.6690 0.250000 0.250000 -0.03244(14) Uiso 0.011200 Fe
Y'a 0.1250 0.250000 0.250000 -0.03244(14) Uiso 0.011200 Al
X'b 0.2060 0.250000 0.250000 -0.1466(7) Uiso 0.010000 Ca
Y'b 0.1740 0.250000 0.250000 0.5382(5) Uiso 0.010000 Fe
Y'b 0.0320 0.250000 0.250000 0.5382(5) Uiso 0.010000 Al
H10b 0.9600 -0.250000 -0.250000 -0.275(4) Uiso 0.030000 H
H11a 1.0 0.003(3) 0.024(3) 0.191(4) Uiso 0.030000 H
H11b 1.0 -0.540(2) 0.053(4) 0.373(4) Uiso 0.030000 H
