#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/78/9017806.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_9017806
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           Atacamite
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.02797
_cell_length_b                   6.86383
_cell_length_c                   9.11562
_cell_formula_units_Z            4
_cell_volume                     377.158
_database_code_amcsd             0019936
_exptl_crystal_density_diffrn    3.761
_cod_data_source_file            inputs/fixed/downloads/19/19657.cif
_cod_data_source_block           19657
_cod_original_formula_sum        'Cu2 Cl O3 H3'
_cod_database_code               9017806
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-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 0.00000 0.00000 0.00000 0.00800
Cu2 0.19257 0.25000 0.25603 0.00860
Cl 0.35140 0.75000 0.05650 0.01330
O1 0.14980 0.25000 -0.00690 0.00660
O2 0.43940 0.06360 0.28750 0.00670
H1 0.58500 0.75000 0.05900 0.00660
H2 0.38900 0.57900 0.13300 0.00660
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019936
