#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/41/9014148.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_9014148
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 = 100 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 H34.32 N0.66 O36.36 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             0018302
_exptl_crystal_density_diffrn    3.245
_cod_original_formula_sum        'Cu18 Cl3.9 O36.36 N.66 S.18 H34.32'
_cod_database_code               9014148
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 0.01000 Cu 0
Cu2 0.20130 0.00000 0.00000 1.00000 0.01100 Cu 0
Cu3 0.33600 0.16800 0.75000 1.00000 0.00800 Cu 0
Cu4 0.35900 0.01750 0.25000 1.00000 0.00900 Cu 0
Cl3 0.00000 0.00000 0.00000 0.60000 0.01600 Cl 0
Cl1 0.27720 0.13860 0.25000 1.00000 0.01400 Cl 0
O-H1 0.45050 0.36990 0.08990 1.00000 0.01100 O 1
O-H2 0.07500 -0.07500 0.09850 1.00000 0.02100 O 1
O-H3 0.67430 0.74430 0.10940 1.00000 0.01000 O 1
O-H4 0.44440 0.55560 0.25000 1.00000 0.02900 O 1
Wat1 0.50700 0.25360 0.75000 0.18000 0.02600 O 2
N1 0.66667 0.33333 0.25000 0.18000 0.02200 N 0
Cl4 0.66667 0.33333 0.25000 0.30000 0.02200 Cl 0
O1a 0.62220 0.37780 0.25000 0.18000 0.01700 O 0
O1b 0.61530 0.38470 0.25000 0.18000 0.01700 O 0
S1 0.66667 0.33333 0.30400 0.09000 0.02000 S 0
O1c 0.66667 0.33333 0.03200 0.09000 0.02000 O 0
N2 0.66667 0.33333 0.08600 0.24000 0.02200 N 0
Wat2 0.66667 0.33333 0.08600 0.06000 0.02200 O 2
O2 0.71130 0.28870 0.08600 0.24000 0.02200 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
;
2023-05-10T18:54:55+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 0018302
