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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/66/9016627.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_9016627
loop_
_publ_author_name
'Wills, A. S.'
'Henry, J. Y.'
_publ_section_title
;
 On the crystal and magnetic ordering structures of clinoatacamite,
 gamma-Cu2(OD)3Cl, a proposed valence bond solid
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              472206
_journal_page_last               472208
_journal_paper_doi               10.1088/0953-8984/20/47/472206
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cl Cu2 D3 O3'
_chemical_name_mineral           Clinoatacamite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.8394
_cell_angle_gamma                90
_cell_length_a                   6.15175
_cell_length_b                   6.81606
_cell_length_c                   9.10541
_cell_formula_units_Z            4
_cell_volume                     376.180
_database_code_amcsd             0017751
_exptl_crystal_density_diffrn    3.824
_cod_original_formula_sum        'Cu2 O3 D3 Cl'
_cod_database_code               9016627
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu1 0.24130 0.76560 0.25141 0.01182
Cu2 0.50000 0.00000 0.00000 0.01182
Cu3 0.00000 0.00000 0.00000 0.01182
O1 0.07940 0.01920 0.22345 0.01248
O2 0.25900 0.82040 0.03972 0.01248
O3 0.30970 0.20920 0.04964 0.01248
D1 0.72018 0.68540 0.02134 0.02280
D2 0.76153 0.29200 0.02739 0.02280
D3 0.55273 0.52200 0.23068 0.02280
Cl 0.61199 0.99559 0.30733 0.01248
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017751