#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/53/9015327.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_9015327
loop_
_publ_author_name
'Eby, R. K.'
'Hawthorne, F. C.'
_publ_section_title
;
 Euchroite, a heteropolyhedral framework structure
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1479
_journal_page_last               1482
_journal_paper_doi               10.1107/S0108270189003148
_journal_volume                  45
_journal_year                    1989
_chemical_compound_source        'Coller cliff, Montana, USA'
_chemical_formula_sum            'As Cu2 H7 O8'
_chemical_name_mineral           Euchroite
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.506
_cell_length_b                   10.506
_cell_length_c                   6.103
_cell_volume                     673.625
_database_code_amcsd             0018354
_exptl_crystal_density_diffrn    3.324
_cod_original_formula_sum        'Cu2 As O8 H7'
_cod_database_code               9015327
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+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 0.75610 0.99123 0.03130 0.16600 Cu 0
Cu2 0.80047 0.75076 0.33330 0.18000 Cu 0
As 0.60936 0.76411 0.78240 0.15100 As 0
O1 0.67320 0.83030 0.54550 0.18000 O 0
O2 0.69690 0.81460 0.99760 0.19600 O 0
O3 0.45270 0.81830 0.81570 0.17600 O 0
O4 0.61180 0.60630 0.75080 0.19000 O 0
O-H 0.84730 0.93260 0.29300 0.16300 O 1
Wat1 0.72120 0.58160 0.36180 0.21700 O 2
Wat2 0.57100 0.05470 0.27850 0.27400 O 2
Wat3 0.93210 0.68940 0.72230 0.31400 O 2
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
;
2023-05-10T18:55:59+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 0018354
