#------------------------------------------------------------------------------
#$Date: 2016-12-26 13:32:57 +0200 (Mon, 26 Dec 2016) $
#$Revision: 189428 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/48/1544899.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_1544899
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 Sample:
 reanalyzed data of Coda et al. (1970)
;
_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                   15.565
_cell_length_b                   15.565
_cell_length_c                   11.816
_cell_volume                     2862.653
_cod_data_source_file            vesuvianite2.cif
_cod_data_source_block           vesuvianite
_cod_original_formula_sum
'Ca18.6 Mn0.3 Fe1.4 Al8.9 Mg2.1 Si18.2 O73 H2'
_cod_database_code               1544899
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 0.964812 Ca
Ca2 1.0 -0.18910(10) 0.04430(10) 0.3797(2) Biso 0.955015 Ca
Ca3 1.0 -0.10160(10) -0.18180(10) 0.8870(2) Biso 1.703632 Ca
C 0.4920 -0.250000 -0.250000 0.1491(7) Biso 1.006434 Ca
B 0.4180 -0.250000 -0.250000 0.0339(4) Biso 0.820061 Fe
AlFe 0.9090 -0.11240(10) 0.12090(10) 0.1262(2) Biso 0.789229 Al
AlFe 0.0910 -0.11240(10) 0.12090(10) 0.1262(2) Biso 0.789229 Fe
A 1.0 0.000000 0.000000 0.000000 Biso 0.843928 Al
Si1 1.0 -0.250000 0.250000 0.000000 Biso 0.812717 Si
Si2 1.0 -0.18070(10) 0.04070(10) 0.8714(2) Biso 0.741378 Si
Si3 1.0 -0.0840(2) -0.1511(2) 0.3647(2) Biso 0.994434 Si
O1 1.0 -0.2202(4) 0.1731(4) 0.0853(5) Biso 1.055043 O
O2 1.0 -0.1168(4) 0.1600(4) 0.2794(7) Biso 1.352186 O
O3 1.0 -0.0478(4) 0.2225(4) 0.0752(7) Biso 1.123921 O
O4 1.0 -0.0613(4) 0.1068(4) 0.4702(5) Biso 1.070050 O
O5 1.0 -0.1708(4) 0.0139(4) 0.1777(7) Biso 1.660311 O
O6 1.0 -0.1201(4) -0.2722(4) 0.0590(5) Biso 1.590940 O
O7 1.0 0.0556(4) 0.1728(4) 0.3213(7) Biso 1.294359 O
O8 1.0 -0.0608(4) -0.0916(4) 0.0665(7) Biso 1.179821 O
O9 1.0 -0.1452(4) -0.1452(4) 0.250000 Biso 1.268680 O
O10 1.0 -0.250000 -0.250000 0.8658(11) Biso 3.128252 F
O11 1.0 -0.0040(4) 0.0606(4) 0.1363(5) Biso 1.156770 O
