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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/76/9007603.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_9007603
loop_
_publ_author_name
'Fleet, M. E.'
_publ_section_title
;
 The crystal structure of paratacamite, Cu2(OH)3Cl
 Sample: Substructure, can be considered as the average structure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              183
_journal_page_last               187
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'Cl Cu2 H3 O3'
_chemical_name_mineral           Paratacamite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.827
_cell_length_b                   6.827
_cell_length_c                   14.041
_cell_volume                     566.746
_exptl_crystal_density_diffrn    3.754
_[local]_cod_cif_authors_sg_H-M  'R -3'
_[local]_cod_chemical_formula_sum_orig 'Cu2 O3 Cl H3'
_cod_database_code               9007603
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Cu1 0.01132 0.01132 0.00949 0.00565 0.00000 0.00000
Cu2 0.01314 0.01105 0.01538 0.00553 0.00223 0.00109
O 0.01905 0.01357 0.02537 0.00678 0.01657 0.00829
Cl 0.01615 0.01615 0.01368 0.00808 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 0.00000 0.00000 0.50000
Cu2 0.50000 0.00000 0.00000
O 0.20640 0.79360 0.06140
Cl 0.00000 0.00000 0.19380
H 0.14000 0.28000 0.12000
_journal_paper_doi 10.1107/S0567740875002324