#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/74/9007426.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_9007426
loop_
_publ_author_name
'Wells, A. F.'
_publ_section_title
;
 The crystal structure of atacamite and the crystal chemistry of
 cupric compounds
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              175
_journal_page_last               180
_journal_paper_doi               10.1107/S0365110X49000461
_journal_volume                  2
_journal_year                    1949
_chemical_formula_sum            'Cl Cu2 H3 O3'
_chemical_name_mineral           Atacamite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.01
_cell_length_b                   9.13
_cell_length_c                   6.84
_cell_volume                     375.320
_database_code_amcsd             0009136
_exptl_crystal_density_diffrn    3.780
_cod_original_formula_sum        'Cu2 Cl (O3 H3)'
_cod_database_code               9007426
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2-y,z
1/2-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_type_symbol
_atom_site_attached_hydrogens
Cu1 0.00000 0.00000 0.00000 Cu 0
Cu2 0.19200 0.25800 0.25000 Cu 0
Cl 0.35000 0.05800 0.75000 Cl 0
O-H1 0.18500 0.00000 0.25000 O 1
O-H2 0.43000 0.29200 0.06500 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:50:41+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009136
