#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017853.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_9017853
loop_
_publ_author_name
'Okrugin, V.'
'Favero, M.'
'Liu, A.'
'Etschmann, B.'
'Plutachina, E.'
'Mills, S.'
'Tomkins, A. G.'
'Lukasheva, M.'
'Kozlov, V.'
'Moskaleva, S.'
'Chubarov, M.'
'Brugger, J.'
_publ_section_title
;
 Smoking gun for thallium geochemistry in volcanic arcs:
 Nataliyamalikite, TlI, a new thallium mineral from an active
 fumarole at Avacha Volcano, Kamchatka Peninsula, Russia
 Note: T = 100 (2) K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1736
_journal_page_last               1746
_journal_volume                  102
_journal_year                    2017
_chemical_compound_source        'Avacha Volcano, Kamchatka Peninsula, Russia'
_chemical_formula_sum            'Br0.03 Cl0.02 I0.95 Tl'
_chemical_name_mineral           Nataliyamalikite
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.5670
_cell_length_b                   12.803
_cell_length_c                   5.202
_cell_volume                     304.168
_database_code_amcsd             0020981
_exptl_crystal_density_diffrn    7.164
_cod_data_source_file            inputs/fixed/split/05869.cif
_cod_data_source_block           05869
_cod_original_formula_sum        'Tl (I.95 Br.03 Cl.02)'
_cod_database_code               9017853
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,1/2-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-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
Tl 0.02000 0.01730 0.01900 0.00000 0.00000 0.00000
I 0.01670 0.01480 0.01720 0.00000 0.00000 0.00000
Br 0.01670 0.01480 0.01720 0.00000 0.00000 0.00000
Cl 0.01670 0.01480 0.01720 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl 0.50000 0.60605 0.75000 1.00000
I 0.50000 0.86433 0.75000 0.95000
Br 0.50000 0.86433 0.75000 0.03000
Cl 0.50000 0.86433 0.75000 0.02000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020981