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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009450.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_9009450
loop_
_publ_author_name
'Fanfani, L.'
'Nunzi, A.'
'Zanazzi, P. F.'
'Zanzari, A. R.'
_publ_section_title
;
 The crystal structure of buttgenbachite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              264
_journal_page_last               270
_journal_paper_doi               10.1180/minmag.1973.039.303.02
_journal_volume                  39
_journal_year                    1973
_chemical_compound_source        'Likasi, Congo'
_chemical_formula_sum            'Cl3.35 Cu18.3 H33 N1.3 O36.9'
_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_length_a                   15.750
_cell_length_b                   15.750
_cell_length_c                   9.161
_cell_volume                     1968.043
_database_code_amcsd             0014460
_exptl_crystal_density_diffrn    3.246
_cod_original_formula_sum        'Cu18.3 Cl3.35 N1.3 O36.9 H33'
_cod_database_code               9009450
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
Cu1 0.50000 0.00000 0.00000 1.00000 0.00912
Cu2 0.20120 0.00000 0.00000 1.00000 0.01102
Cu3 0.33520 0.16760 0.75000 1.00000 0.01039
Cu4 0.35890 0.01660 0.25000 1.00000 0.01229
Cu5 0.00000 0.00000 0.00000 0.30000 0.02989
Cl1 0.27640 0.13820 0.25000 1.00000 0.01444
Cl2 0.66667 0.33333 0.25000 0.35000 0.04673
N 0.66667 0.33333 0.05570 0.65000 0.05902
O-H1 0.45070 0.36970 0.08800 1.00000 0.01115
O-H2 0.07430 -0.07430 0.09610 1.00000 0.01532
O-H3 0.67440 0.74410 0.10940 1.00000 0.01456
O-H4 0.44540 0.55460 0.25000 1.00000 0.02381
Oa 0.71230 0.28770 0.07480 0.47000 0.03458
Ob 0.62270 0.37730 0.03350 0.18000 0.04496