#------------------------------------------------------------------------------
#$Date: 2016-12-26 11:50:41 +0200 (Mon, 26 Dec 2016) $
#$Revision: 189427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/48/1544898.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_1544898
loop_
_publ_author_name
'Yoshiasa, A.'
'Matsumoto, T.'
_publ_section_title
;
 The crystal structure of vesuvianite from Nakatatsu mine: reinvestigation
 of the cation site-populations and of the hydroxyl groups
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              1
_journal_page_last               12
_journal_volume                  13
_journal_year                    1986
_chemical_formula_sum
'Al8.9 Ca18.6 Fe1.4 H2 Mg2.1 Mn0.3 O73 Si18.2'
_chemical_name_common
Ca19(Fe,Mn)(OH)2(Mg,Al)8Al4(OH)8(SiO4)19(Si2O7)4
_chemical_name_mineral           'natural vesuvianite'
_space_group_IT_number           126
_space_group_name_H-M_alt        'P 4/n n c'
_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_formula_units_Z            2
_cell_length_a                   15.561(8)
_cell_length_b                   15.561(8)
_cell_length_c                   11.777(7)
_cell_volume                     2852(3)
_cod_data_source_file            vesuvianite.cif
_cod_data_source_block           olivine-Happo-One
_cod_depositor_comments          'Corrected author names.'
_cod_original_formula_sum
'Ca18.6 Mn0.3 Fe1.4 Al8.9 Mg2.1 Si18.2 O73 H2'
_cod_database_code               1544898
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'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'y, x, -z+1/2'
'-y, -x, z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'
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_B_iso_or_equiv
_atom_site_type_symbol
Ca1 1.0 -0.250000 0.250000 0.250000 Biso 0.621107 Ca
Ca2 1.0 -0.18907(3) 0.04388(3) 0.37952(5) Biso 0.603708 Ca
Ca3 1.0 -0.09935(4) -0.17919(4) 0.88720(5) Biso 1.049961 Ca
C 0.4700 -0.250000 -0.250000 0.1391(3) Biso 0.815684 Ca
B 0.4670 -0.250000 -0.250000 0.0534(3) Biso 1.823554 Fe
AlFe 0.9090 -0.11271(5) 0.12099(5) 0.12661(6) Biso 0.512806 Al
AlFe 0.0910 -0.11271(5) 0.12099(5) 0.12661(6) Biso 0.512806 Fe
A 1.0 0.000000 0.000000 0.000000 Biso 0.530043 Al
Si1 1.0 -0.250000 0.250000 0.000000 Biso 0.523432 Si
Si2 1.0 -0.18074(5) 0.04081(5) 0.87140(6) Biso 0.504531 Si
Si3 1.0 -0.08316(5) -0.15073(5) 0.36462(6) Biso 0.568633 Si
O1 1.0 -0.22050(12) 0.17277(12) 0.08583(17) Biso 0.676648 O
O2 1.0 -0.11777(12) 0.16006(12) 0.27981(16) Biso 0.774946 O
O3 1.0 -0.04843(12) 0.22231(12) 0.07599(17) Biso 0.698369 O
O4 1.0 -0.06184(12) 0.10622(12) 0.47021(16) Biso 0.697052 O
O5 1.0 -0.17024(12) 0.01452(12) 0.17895(17) Biso 0.844188 O
O6 1.0 -0.11840(14) -0.27192(13) 0.05864(17) Biso 1.217448 O
O7 1.0 0.05564(13) 0.17364(13) 0.3218(2) Biso 1.012791 O
O8 1.0 -0.06070(12) -0.09068(12) 0.06677(17) Biso 0.676239 O
O9 1.0 -0.14442(12) -0.14442(12) 0.250000 Biso 0.846353 O
O10 1.0 -0.250000 -0.250000 0.8558(6) Biso 4.109108 F
O11 1.0 -0.00398(11) 0.06191(12) 0.13708(16) Biso 0.623233 O
H11 1.0 0.430000 0.478000 0.324000 Biso 1.000000 H
