#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015574.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_9015574
loop_
_publ_author_name
'Mitolo, D.'
'Pinto, D.'
'Garavelli, A.'
'Bindi, L.'
'Vurro, F.'
_publ_section_title
;
 The role of the minor substitutions in the crystal structure of natural
 challacolloite, KPb2Cl5, and hephaistosite, TiPb2Cl5, from Vulcano
 (Aeolian Archipelago, Italy)
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              121
_journal_page_last               128
_journal_paper_doi               10.1007/s00710-008-0041-2
_journal_volume                  96
_journal_year                    2009
_chemical_compound_source
'rim of La Fossa Crater, Vulcano, Aeolian Archipelago, Italy'
_chemical_formula_sum            'Br0.18 Cl4.82 K0.04 Pb2 Tl0.96'
_chemical_name_mineral           Hephaistosite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.046
_cell_angle_gamma                90
_cell_length_a                   9.0026
_cell_length_b                   7.9723
_cell_length_c                   12.5693
_cell_formula_units_Z            4
_cell_volume                     902.116
_database_code_amcsd             0019023
_exptl_crystal_density_diffrn    5.871
_cod_original_formula_sum        '(Tl.96 K.04) Pb2 Cl4.82 Br.18'
_cod_database_code               9015574
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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
Tl 0.51061 0.05130 0.16613 0.96000 0.03742
K 0.51061 0.05130 0.16613 0.04000 0.03742
Pb1 0.00494 0.01016 0.17445 1.00000 0.02627
Pb2 0.25319 0.43580 0.99381 1.00000 0.02340
Cl1 0.95742 0.16571 0.40370 1.00000 0.02330
Cl2 0.21853 0.04106 0.99871 1.00000 0.02268
Cl3 0.54089 0.17836 0.42000 0.95000 0.03292
Br3 0.54089 0.17836 0.42000 0.05000 0.03292
Cl4 0.23033 0.31284 0.22191 0.98000 0.02560
Br4 0.23033 0.31284 0.22191 0.02000 0.02560
Cl5 0.77524 0.34302 0.18835 0.89000 0.03040
Br5 0.77524 0.34302 0.18835 0.11000 0.03040
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019023
