#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/36/9013663.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_9013663
loop_
_publ_author_name
'Demartin, F.'
'Gramaccioli, C. M.'
'Campostrini, I.'
_publ_section_title
;
 Demicheleite-(Cl), BiS,Cl, a new mineral from La Fossa crater, Vulcano,
 Aeolian Islands, Italy
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1045
_journal_page_last               1048
_journal_paper_doi               10.2138/am.2009.3200
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source
'La Fossa crater, Vulcano, Aeolian Islands, Italy'
_chemical_formula_sum            'Bi Br0.1 Cl0.9 S'
_chemical_name_mineral           Demicheleite-(Cl)
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.802
_cell_length_b                   9.930
_cell_length_c                   3.9905
_cell_formula_units_Z            4
_cell_volume                     309.159
_database_code_amcsd             0004960
_exptl_crystal_density_diffrn    6.036
_cod_original_formula_sum        'Bi (Cl.9 Br.1) S'
_cod_database_code               9013663
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
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
Bi 0.02020 0.01960 0.01620 -0.00260 0.00000 0.00000
Cl 0.02470 0.02760 0.02180 -0.00380 0.00000 0.00000
Br 0.02470 0.02760 0.02180 -0.00380 0.00000 0.00000
S 0.01620 0.01340 0.01320 0.00140 0.00000 0.00000
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
Bi 0.13874 0.13250 0.25000 1.00000 0.01870
Cl 0.51760 0.81150 0.25000 0.90000 0.02470
Br 0.51760 0.81150 0.25000 0.10000 0.02470
S 0.82260 0.04950 0.25000 1.00000 0.01430
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004960
