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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/39/9013946.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_9013946
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
'Back, M. E.'
_publ_section_title
;
 The crystal structure of khinite and polytypism in khinite and parakhinite
 Locality: the Empire mine, Tombstone, Arizona, USA
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              763
_journal_page_last               770
_journal_volume                  72
_journal_year                    2008
_chemical_formula_sum            'Cu3 H2 O8 Pb Te'
_chemical_name_mineral           Khinite
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.7491
_cell_length_b                   10.0176
_cell_length_c                   24.022
_cell_volume                     1383.479
_exptl_crystal_density_diffrn    6.294
_[local]_cod_chemical_formula_sum_orig 'Pb Te Cu3 (O8 H2)'
_cod_database_code               9013946
_amcsd_database_code             AMCSD#0012181
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
1/4+x,1/4-y,1/4+z
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4-x,1/4+y,1/4+z
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
-x,1/2-y,1/2+z
-x,-y,+z
1/2-x,1/2-y,+z
1/2-x,-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb 0.01400 0.01000 0.01480 -0.00090 0.00000 0.00000
Te 0.01300 0.00070 0.00790 -0.00180 0.00000 0.00000
Cu(1) 0.00670 0.00590 0.01190 -0.00310 0.00000 0.00000
Cu(2) 0.00330 0.00440 0.00790 -0.00020 0.00000 0.00000
Cu(3) 0.01490 0.00310 0.00880 -0.00430 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb 0.25000 0.25000 0.14110 0.01294
Te 0.50000 0.00000 0.23761 0.00720
Cu(1) 0.00000 0.00000 0.29395 0.00820
Cu(2) 0.25000 0.25000 0.29509 0.00520
Cu(3) 0.75000 0.25000 0.23861 0.00890
O-H(1) 0.15300 0.11580 0.34660 0.01000
O(2) 0.61500 0.12660 0.18340 0.00900
O(3) 0.20020 0.10070 0.24010 0.00900
O(4) 0.62780 0.12210 0.29310 0.01200