#------------------------------------------------------------------------------
#$Date: 2020-01-11 00:10:39 +0200 (Sat, 11 Jan 2020) $
#$Revision: 246652 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/69/1556972.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_1556972
loop_
_publ_author_name
'Halenius, U.'
'Bosi, F.'
'Gatedal, K.'
_publ_section_title
;
 Crystal structure and chemistry of skarn-associated bismuthian
 vesuvianite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              566
_journal_page_last               573
_journal_paper_doi               10.2138/am.2013.4310
_journal_volume                  98
_journal_year                    2013
_chemical_formula_sum
'Al7.94 Bi1.08 Ca16.74 Ce0.07 Cu0.1 Fe2.02 H7.55 Mg1.88 Mn0.47 O78 Pb0.11 Si17.84 Ti0.84'
_chemical_name_common
Ca16.74Pb0.11Bi1.08Ce0.07Mn0.47Mg1.88Fe2.02Cu0.1Al7.94Ti0.84Si17.84O78H7.55
_chemical_name_mineral           'bismuthian vesuvianite'
_space_group_IT_number           126
_space_group_name_Hall           '-P 4a 2bc'
_space_group_name_H-M_alt        '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                   15.7018(6)
_cell_length_b                   15.7018(6)
_cell_length_c                   11.8648(6)
_cell_volume                     2925.2(2)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Bi-vesuvianite.cif
_cod_data_source_block           Bi-vesuvianite
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_original_formula_sum
'Ca16.74 Pb0.11 Bi1.08 Ce0.07 Mn0.47 Mg1.88 Fe2.02 Cu0.1 Al7.94 Ti0.84 Si17.84 O78 H7.55'
_cod_database_code               1556972
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 -x+1/2,-y+1/2,z
4 x+1/2,y+1/2,-z
5 -y+1/2,x,z
6 y+1/2,-x,-z
7 y,-x+1/2,z
8 -y,x+1/2,-z
9 -x+1/2,y,-z+1/2
10 x+1/2,-y,z+1/2
11 x,-y+1/2,-z+1/2
12 -x,y+1/2,z+1/2
13 y,x,-z+1/2
14 -y,-x,z+1/2
15 -y+1/2,-x+1/2,-z+1/2
16 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_U_iso_or_equiv
_atom_site_type_symbol
X1 1.0 0.750000 0.250000 0.250000 Uiso 0.0169(4) Ca
X2 1.0 -0.18937(6) 0.04448(7) 0.37940(8) Uiso 0.0142(2) Ca
X3Ca 0.838 -0.10225(12) -0.18232(12) 0.89613(17) Uiso 0.0239(4) Ca
X3Pb 0.014 -0.10225(12) -0.18232(12) 0.89613(17) Uiso 0.0239(4) Pb
X3Bi 0.135 0.91052(14) 0.83432(14) 0.86868(19) Uiso 0.0204(6) Bi
X4Ca 0.93 0.750000 0.750000 0.1416(4) Uiso 0.0291(16) Ca
X4Ce 0.07 0.750000 0.750000 0.1416(4) Uiso 0.0291(16) Ce
Y1Mn 0.47 0.750000 0.750000 0.0483(5) Uiso 0.0267(17) Mn
Y1Mg 0.24 0.750000 0.750000 0.0483(5) Uiso 0.0267(17) Mg
Y1Fe 0.19 0.750000 0.750000 0.0483(5) Uiso 0.0267(17) Fe
Y1Cu 0.10 0.750000 0.750000 0.0483(5) Uiso 0.0267(17) Cu
Y2Al 0.875 0.000000 0.000000 0.000000 Uiso 0.0128(6) Al
Y2Ti 0.11 0.000000 0.000000 0.000000 Uiso 0.0128(6) Ti
Y2Fe 0.01 0.000000 0.000000 0.000000 Uiso 0.0128(6) Fe
Y2Mg 0.005 0.000000 0.000000 0.000000 Uiso 0.0128(6) Mg
Y3Al 0.521 -0.11248(8) 0.12049(8) 0.12697(10) Uiso 0.0124(4) Al
Y3Fe 0.224 -0.11248(8) 0.12049(8) 0.12697(10) Uiso 0.0124(4) Fe
Y3Mg 0.203 -0.11248(8) 0.12049(8) 0.12697(10) Uiso 0.0124(4) Mg
Y3Ti 0.05 -0.11248(8) 0.12049(8) 0.12697(10) Uiso 0.0124(4) Ti
T1 0.11 0.0566(8) 0.0566(8) 0.250000 Uiso 0.012(4) Al
Z1Si 0.92 0.750000 0.250000 0.000000 Uiso 0.0100(8) Si
Z1Al 0.08 0.750000 0.250000 0.000000 Uiso 0.0100(8) Al
Z2 1.0 -0.17996(9) 0.04190(9) 0.87164(11) Uiso 0.0110(5) Si
Z3 1.0 -0.08294(9) -0.15023(9) 0.36360(11) Uiso 0.0139(3) Si
O1 1.0 -0.2204(2) 0.1730(2) 0.0852(3) Uiso 0.0171(8) O
O2 1.0 -0.1180(2) 0.1602(2) 0.2801(3) Uiso 0.0190(8) O
O4 1.0 -0.0618(2) 0.1057(2) 0.4692(3) Uiso 0.0156(7) O
O3 1.0 -0.0470(2) 0.2236(2) 0.0757(3) Uiso 0.0164(7) O
O5 1.0 -0.1717(2) 0.0135(2) 0.1782(3) Uiso 0.0206(8) O
O6 1.0 0.8799(3) -0.2742(3) 0.0583(3) Uiso 0.0270(9) O
O7 1.0 0.0543(3) 0.1712(3) 0.3197(3) Uiso 0.0272(9) O
O8 1.0 -0.0604(2) -0.0910(2) 0.0680(3) Uiso 0.0176(8) O
O9 1.0 -0.1440(2) -0.1440(2) 0.250000 Uiso 0.0205(11) O
OH10 1.0 0.750000 0.750000 0.8658(10) Uiso 0.051(3) O
OH11 0.944 -0.003600 0.0620(2) 0.1361(3) Uiso 0.0167(7) O
O11 0.056 -0.003600 0.0620(2) 0.1361(3) Uiso 0.0167(7) O
