#------------------------------------------------------------------------------
#$Date: 2023-03-27 09:00:38 +0200 (Mon 27 de Mar de 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017807.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_9017807
loop_
_publ_author_name
'Zheng, X. G.'
'Mori, T.'
'Nishiyama, K.'
'Higemoto, W.'
'Yamada, H.'
'Nishikubo, K.'
'Xu, C. N.'
_publ_section_title
;
 Antiferromagnetic transitions in polymorphous minerals of
 the natural cuprates atacamite and botallackite Cu2Cl(OH)3
;
_journal_name_full               'Physical Review B - Condensed Matter'
_journal_page_first              174404
_journal_page_last               174408
_journal_volume                  71
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cl Cu2 H3 O3'
_chemical_name_mineral           Botallackite
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.1161
_cell_angle_gamma                90
_cell_length_a                   5.7165
_cell_length_b                   6.1182
_cell_length_c                   5.6283
_cell_volume                     196.557
_database_code_amcsd             0019937
_exptl_crystal_density_diffrn    3.608
_cod_data_source_file            inputs/fixed/downloads/19/19658.cif
_cod_data_source_block           19658
_cod_original_formula_sum        'Cu2 Cl O3 H3'
_cod_database_code               9017807
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-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 0.48970 0.25000 0.99800 0.00800
Cu2 0.50000 0.50000 0.50000 0.00800
Cl 0.13190 0.25000 0.29540 0.01690
O1 0.32610 0.75000 0.37140 0.00880
O2 0.36170 0.50790 0.81870 0.00880
H1 0.94600 0.25000 0.53600 0.01600
H2 0.24600 0.83100 0.97900 0.01600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019937
