#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017627.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_9017627
loop_
_publ_author_name
'Kampf, A. R.'
'Sciberras, M. J.'
'Leverett, P.'
'Williams, P. A.'
'Malcherek, T.'
'Schluter, J.'
'Welch, M. D.'
'Dini, M.'
'Donoso, A. A. M.'
_publ_section_title
;
 Paratacamite-(Mg), Cu3(Mg,Cu)Cl2(OH)6; a new substituted basic copper
 chloride mineral from Camerones, Chile
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              3113
_journal_page_last               3124
_journal_volume                  77
_journal_year                    2013
_chemical_compound_source
'Cuya village, Camarones Valley, Arica Province, Chile'
_chemical_formula_sum            'Cl2 Cu3.38 H6 Mg0.6 Mn0.1 Ni0.1 O6'
_chemical_name_mineral           Paratacamite-(Mg)
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   13.689
_cell_length_b                   13.689
_cell_length_c                   14.025
_cell_formula_units_Z            12
_cell_volume                     2276.025
_database_code_amcsd             0020447
_exptl_crystal_density_diffrn    3.622
_cod_data_source_file            inputs/fixed/downloads/18/18534.cif
_cod_data_source_block           18534
_cod_original_cell_volume        2276.024
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Cu3.38 Mg.6 Mn.1 Ni.1 Cl2 O6 H6'
_cod_database_code               9017627
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
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu1 0.00000 0.00000 0.50000 0.38000 0.01170
Mg1 0.00000 0.00000 0.50000 0.60000 0.01170
Mn1 0.00000 0.00000 0.50000 0.10000 0.01170
Ni1 0.00000 0.00000 0.50000 0.10000 0.01170
Cu2 0.50000 0.50000 0.50000 0.38000 0.01200
Mg2 0.50000 0.50000 0.50000 0.60000 0.01200
Mn2 0.50000 0.50000 0.50000 0.10000 0.01200
Ni2 0.50000 0.50000 0.50000 0.10000 0.01200
Cu3 0.41620 0.33220 0.33290 1.00000 0.01140
Cu4 0.41510 0.58180 0.33330 1.00000 0.01170
Cl1 0.00000 0.00000 0.19410 1.00000 0.01600
Cl2 0.50060 0.50040 0.19430 1.00000 0.01470
O1 0.56130 0.62460 0.39620 1.00000 0.01400
O2 0.56250 0.43530 0.39580 1.00000 0.01400
O3 0.36990 0.43410 0.39400 1.00000 0.01600
O4 0.06460 0.12700 0.39530 1.00000 0.01400
H1 0.59880 0.69110 0.43060 1.00000 0.02000
H2 0.59420 0.40000 0.42960 1.00000 0.02000
H3 0.29270 0.39700 0.39640 1.00000 0.02300
H4 0.09390 0.18970 0.43400 1.00000 0.02100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020447
