#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/76/9017657.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_9017657
loop_
_publ_author_name
'Malcherek, T.'
'Bindi, L.'
'Dini, M.'
'Ghiara, M. R.'
'Molina Donoso, A.'
'Nestola, F.'
'Rossi, M.'
'Schluter, J.'
_publ_section_title
;
 Tondiite, Cu3Mg(OH)6Cl2, the Mg-analogue of herbertsmithite
 Note: Sample IIa
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              583
_journal_page_last               590
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source        'Santo Domingo mine, Arica Province, Chile'
_chemical_formula_sum            'Cl2 Cu3.296 H6 Mg0.704 O6'
_chemical_name_mineral           Tondiite
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.8345
_cell_length_b                   6.8345
_cell_length_c                   14.0022
_cell_volume                     566.422
_database_code_amcsd             0020438
_exptl_crystal_density_diffrn    3.514
_cod_data_source_file            inputs/fixed/downloads/18/18564.cif
_cod_data_source_block           18564
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Cu3.296 Mg.704 Cl2 O6 H6'
_cod_database_code               9017657
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Cu1 0.00970 0.00900 0.01180 0.00450 0.00093 0.00186
Cu2 0.01020 0.01020 0.00600 0.00510 0.00000 0.00000
Mg2 0.01020 0.01020 0.00600 0.00510 0.00000 0.00000
Cl 0.01540 0.01540 0.01110 0.00770 0.00000 0.00000
O 0.01080 0.01080 0.01620 0.00560 0.00190 -0.00190
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
Cu1 0.50000 0.00000 0.00000 1.00000 0.01020
Cu2 0.00000 0.00000 0.50000 0.29600 0.00880
Mg2 0.00000 0.00000 0.50000 0.70400 0.00880
Cl 0.00000 0.00000 0.19432 1.00000 0.01390
O 0.20646 -0.20646 0.06214 1.00000 0.01250
H 0.13600 -0.13600 0.08200 1.00000 0.03100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020438