#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/63/9016375.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_9016375
loop_
_publ_author_name
'Hibbs, D. E.'
'Leverett, P.'
'Williams, P. A.'
_publ_section_title
;
 A single crystal X-ray study of a sulphate-bearing buttgenbachite,
 Cu36Cl7.8(NO3)1.3(SO4)0.35(OH)62.2.5.2H2O, and a re-examination
 of the crystal chemistry of the buttgenbachite-connellite series
 Note: T = 288 K
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              47
_journal_page_last               60
_journal_paper_doi               10.1180/0026461036710083
_journal_volume                  67
_journal_year                    2003
_chemical_compound_source        'Likasi, Democratic Republic of Congo'
_chemical_formula_sum            'Cl3.9 Cu18 H32.07 N0.66 O34.11 S0.18'
_chemical_name_mineral           Buttgenbachite
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.739
_cell_length_b                   15.739
_cell_length_c                   9.127
_cell_volume                     1958.001
_database_code_amcsd             0018303
_exptl_crystal_density_diffrn    3.181
_cod_original_formula_sum        'Cu18 Cl3.9 O34.11 N.66 S.18 H32.07'
_cod_database_code               9016375
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,z
x-y,-y,-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cu1 0.50000 0.00000 0.00000 1.00000 0.01300 Cu 0
Cu2 0.20140 0.00000 0.00000 1.00000 0.01300 Cu 0
Cu3 0.33550 0.16770 0.75000 1.00000 0.01100 Cu 0
Cu4 0.35920 0.01720 0.25000 1.00000 0.01200 Cu 0
Cl3 0.00000 0.00000 0.00000 0.60000 0.02000 Cl 0
Cl1 0.27730 0.13870 0.25000 1.00000 0.02100 Cl 0
O-H1 0.45030 0.37030 0.09180 1.00000 0.01300 O 1
O-H2 0.07490 -0.07490 0.09930 1.00000 0.02400 O 1
O-H3 0.67440 0.74520 0.11010 1.00000 0.01100 O 1
O-H4 0.44370 0.55630 0.25000 0.25000 0.03700 O 1
Wat1 0.50800 0.25400 0.75000 0.18000 0.03000 O 2
N1 0.66667 0.33333 0.25000 0.18000 0.02800 N 0
Cl4 0.66667 0.33333 0.25000 0.30000 0.02800 Cl 0
O1a 0.62260 0.37740 0.25000 0.18000 0.03200 O 0
O1b 0.61550 0.38450 0.25000 0.18000 0.03200 O 0
S1 0.66667 0.33333 0.30450 0.09000 0.02200 S 0
O1c 0.66667 0.33333 0.03200 0.09000 0.02200 O 0
N2 0.66667 0.33333 0.10000 0.24000 0.02800 N 0
Wat2 0.66667 0.33333 0.10000 0.06000 0.02800 O 2
O2 0.71150 0.28850 0.10000 0.24000 0.02900 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:56:59+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018303
