#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/47/9014716.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_9014716
loop_
_publ_author_name
'Effenberger, H.'
_publ_section_title
;
 Verfeinerung der Kristallstruktur von Kupfer(II)-hydroxichlorid, Cu(OH)Cl
;
_journal_name_full               'Monatshefte fur Chemie'
_journal_page_first              725
_journal_page_last               730
_journal_paper_doi               10.1007/BF01120967
_journal_volume                  115
_journal_year                    1984
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cl Cu H O'
_chemical_name_mineral           Belloite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.88
_cell_angle_gamma                90
_cell_length_a                   5.555
_cell_length_b                   6.671
_cell_length_c                   6.127
_cell_formula_units_Z            4
_cell_volume                     205.978
_database_code_amcsd             0019167
_exptl_crystal_density_diffrn    3.741
_cod_original_formula_sum        'Cu O H Cl'
_cod_database_code               9014716
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-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
Cu 0.00763 0.00963 0.01609 0.00051 0.00399 -0.00192
O 0.00965 0.00969 0.01236 -0.00170 0.00454 -0.00038
Cl 0.00991 0.01691 0.01111 0.00000 0.00312 0.00019
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu 0.25375 0.11786 -0.03193 0.01153
O 0.15080 0.35250 0.11890 0.01064
H 0.21000 0.35000 0.26000 0.02913
Cl 0.32180 0.40900 -0.31140 0.01317
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019167
