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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/38/9003869.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
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_paper_doi               10.2138/am.2006.1870
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum
'As0.98 Bi0.02 Br0.09 Cl0.45 I0.46 Pb2 S2.979 Se0.021'
_chemical_name_mineral           Mutnovskite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_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_formula_units_Z            4
_cell_volume                     721.258
_exptl_crystal_density_diffrn    6.177
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-03-29
;
_cod_original_formula_sum
'Pb2 (As.98 Bi.02) (S2.979 Se.021) (I.46 Cl.45 Br.09)'
_cod_database_code               9003869
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Pb1 Pb 0.37509 0.25000 0.19184 1.00000 0.04090
Pb2 Pb 0.17188 0.75000 0.21713 1.00000 0.05120
As As 0.92130 0.75000 0.03550 0.98000 0.02680
Bi Bi 0.92130 0.75000 0.03550 0.02000 0.02680
S1 S 0.29690 0.99980 0.41940 0.99300 0.03100
Se1 Se 0.29690 0.99980 0.41940 0.00700 0.03100
S2 S 0.59850 0.25000 0.29680 0.99300 0.03800
Se2 Se 0.59850 0.25000 0.29680 0.00700 0.03800
IX I 0.95440 0.75000 0.40170 0.46000 0.03420
ClX Cl 0.95440 0.75000 0.40170 0.45000 0.03420
BrX Br 0.95440 0.75000 0.40170 0.09000 0.03420
_database_code_amcsd 0003993
