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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/47/9014760.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_9014760
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            'Br0.13 Cl4.87 K0.94 Pb2 Tl0.06'
_chemical_name_mineral           Challacolloite
_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                 90.022
_cell_angle_gamma                90
_cell_length_a                   8.8989
_cell_length_b                   7.9717
_cell_length_c                   12.5624
_cell_formula_units_Z            4
_cell_volume                     891.169
_database_code_amcsd             0019022
_exptl_crystal_density_diffrn    4.818
_cod_original_formula_sum        '(K.94 Tl.06) Pb2 Cl4.87 Br.13'
_cod_database_code               9014760
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
K 0.50925 0.04612 0.16986 0.94000 0.04133
Tl 0.50925 0.04612 0.16986 0.06000 0.04133
Pb1 0.00648 0.00568 0.17407 1.00000 0.02758
Pb2 0.25491 0.43568 0.99355 1.00000 0.02325
Cl1 0.95833 0.16505 0.40145 1.00000 0.02339
Cl2 0.22255 0.04028 0.99909 1.00000 0.02470
Cl3 0.54028 0.17879 0.41868 0.97000 0.03344
Br3 0.54028 0.17879 0.41868 0.03000 0.03344
Cl4 0.23668 0.31119 0.22053 0.97000 0.02839
Br4 0.23668 0.31119 0.22053 0.03000 0.02839
Cl5 0.76887 0.34314 0.18833 0.93000 0.03278
Br5 0.76887 0.34314 0.18833 0.07000 0.03278
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019022
