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#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/78/9007852.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_9007852
loop_
_publ_author_name
'Eby, R. K.'
'Hawthorne, F. C.'
_publ_section_title
;
 Clinoclase and the geometry of [5]-coordinate Cu2+ in minerals
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              2291
_journal_page_last               2294
_journal_paper_doi               10.1107/S0108270190004723
_journal_volume                  46
_journal_year                    1990
_chemical_formula_sum            'As Cu3 H3 O7'
_chemical_name_mineral           Clinoclase
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.51
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.257
_cell_length_b                   6.457
_cell_length_c                   12.378
_cell_volume                     572.043
_database_code_amcsd             0010215
_exptl_crystal_density_diffrn    4.419
_cod_original_formula_sum        'Cu3 As O7 H3'
_cod_database_code               9007852
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cu1 0.78770 0.14000 0.32940 0.01770 Cu 0
Cu2 0.81530 0.38130 0.12740 0.01690 Cu 0
Cu3 0.38690 0.35310 0.41260 0.01830 Cu 0
As 0.30870 0.14990 0.17960 0.01420 As 0
O1 0.41490 0.07100 0.07380 0.01770 O 0
O2 0.83770 -0.15770 0.36520 0.01830 O 0
O3 0.17980 -0.05310 0.21300 0.01630 O 0
O4 0.47110 0.22050 0.28540 0.01940 O 0
O-H1 0.77990 0.20340 0.47800 0.02480 O 1
O-H2 0.80880 0.09430 0.17730 0.01740 O 1
O-H3 0.18080 0.16700 0.41060 0.02100 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
;
2023-05-10T18:51:03+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 0010215
