#------------------------------------------------------------------------------
#$Date: 2013-05-05 15:21:46 +0100 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/02/9000266.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_9000266
loop_
_publ_author_name
'McLean, W. J.'
'Anthony, J. W.'
_publ_section_title
;
 The disordered, "zeolite-like" structure of connellite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              426
_journal_page_last               438
_journal_volume                  57
_journal_year                    1972
_chemical_formula_sum
'Cl2.001 Cu9.048 H33.999 N0.034 O36.699 S0.133'
_chemical_name_mineral           Connellite
_space_group_IT_number           190
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   15.78
_cell_length_b                   15.78
_cell_length_c                   9.10
_cell_volume                     1962.393
_exptl_crystal_density_diffrn    2.153
_[local]_cod_chemical_formula_sum_orig
'Cu9.048 S.133 Cl2.001 N.034 O36.699 H33.999'
_cod_database_code               9000266
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,1/2+z
-x+y,-x,1/2-z
y,x,-z
-y,x-y,z
x-y,-y,1/2+z
x,y,1/2-z
-x,-x+y,-z
-x+y,-x,z
y,x,1/2+z
-y,x-y,1/2-z
x-y,-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 0.20320 0.00000 0.50000 0.50000 0.01393
Cu1A 0.79860 0.00000 0.50000 0.50000 0.01646
Cu2 0.35950 0.01490 0.25000 0.50000 0.02026
Cu2A 0.35910 0.34150 0.25000 0.50000 0.01013
Cu3 0.33490 0.16780 0.75000 0.50000 0.01520
Cu4 0.50120 0.00000 0.50000 0.50000 0.01520
Cu5 0.00000 0.00000 0.00000 0.04800 0.01596
S 0.66670 0.33330 0.25000 0.13300 0.02533
Cl1 0.27670 0.14180 0.25000 0.50000 0.01140
Cl2 0.56200 0.45100 0.75000 0.16700 0.02280
N 0.66670 0.33330 0.25000 0.03400 0.02533
O-H1 0.45100 0.07700 0.09200 1.00000 0.00633
O-H1A 0.45000 0.36600 0.08800 1.00000 0.00253
O-H3 0.32400 0.06700 0.61500 1.00000 ?
O-H3A 0.32900 0.25400 0.59900 1.00000 0.01140
O-H5 0.15200 0.08000 0.59400 1.00000 0.02280
O-H7 0.56200 0.45100 0.75000 0.33300 0.02280
O8 0.63600 0.26800 0.11840 0.26700 0.03166
O9 0.62200 0.39600 0.25000 0.13300 0.03166
O10 0.77500 0.39600 0.25000 0.13300 0.03166
O11 0.62200 0.24400 0.25000 0.10000 0.03166
O-H12 0.51200 0.25800 0.69500 0.50000 0.07092