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#------------------------------------------------------------------------------
#$Date: 2008-03-09 10:21:39 +0200 (Sun, 09 Mar 2008) $
#$Revision: 424 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/9003869-long-title.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_9003869
loop_
_publ_author_name
'Zelenski M'
'Balic-Zunic T'
'Bindi L'
'Garavelli A'
'Makovicky E'
'Pinto D'
'Vurro F'
_publ_section_title
;
First occurrence of iodine in natural sulfosalts: the case of mutnovskite, Pb2AsS3(I,Cl,Br),
a new mineral from Mutnovsky volcano, Kamchatka Peninsula, Russian Federation
Locality: Mutnovsky volcano, Kamchatka Peninsula, Russian Federation
;
_journal_name_full 'American Mineralogist'
_journal_page_first 21
_journal_page_last 28
_journal_volume 91
_journal_year 2006
_chemical_formula_sum
'Pb2 (As.98 Bi.02) (S2.979 Se.021) (I.46 Cl.45 Br.09)'
_chemical_name_mineral Mutnovskite
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_length_a 11.543
_cell_length_b 6.6764
_cell_length_c 9.359
_cell_volume 721.258
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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
Pb1 0.37509 0.25000 0.19184 1.00000 0.04090
Pb2 0.17188 0.75000 0.21713 1.00000 0.05120
As 0.92130 0.75000 0.03550 0.98000 0.02680
Bi 0.92130 0.75000 0.03550 0.02000 0.02680
S1 0.29690 0.99980 0.41940 0.99300 0.03100
Se1 0.29690 0.99980 0.41940 0.00700 0.03100
S2 0.59850 0.25000 0.29680 0.99300 0.03800
Se2 0.59850 0.25000 0.29680 0.00700 0.03800
IX 0.95440 0.75000 0.40170 0.46000 0.03420
ClX 0.95440 0.75000 0.40170 0.45000 0.03420
BrX 0.95440 0.75000 0.40170 0.09000 0.03420
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb1 0.03420 0.05390 0.03470 0.00000 -0.00730 0.00000
Pb2 0.03630 0.08170 0.03550 0.00000 -0.00520 0.00000
As 0.01990 0.03580 0.02460 0.00000 -0.00130 0.00000
Bi 0.01990 0.03580 0.02460 0.00000 -0.00130 0.00000
S1 0.03700 0.02600 0.03000 0.00200 -0.00100 0.00100
Se1 0.03700 0.02600 0.03000 0.00200 -0.00100 0.00100
S2 0.02400 0.06600 0.02200 0.00000 -0.00400 0.00000
Se2 0.02400 0.06600 0.02200 0.00000 -0.00400 0.00000
IX 0.02830 0.04600 0.02800 0.00000 -0.00170 0.00000
ClX 0.02830 0.04600 0.02800 0.00000 -0.00170 0.00000
BrX 0.02830 0.04600 0.02800 0.00000 -0.00170 0.00000
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