#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/28/9012863.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_9012863
loop_
_publ_author_name
'Sarp, H.'
'Cerny, R.'
_publ_section_title
;
 Theoparacelsite, Cu3(OH)2As2O7, a new mineral:
 its description and crystal structure
 Locality: near Nice, France
;
_journal_name_full               'Archives des Sciences, Geneve'
_journal_page_first              7
_journal_page_last               14
_journal_volume                  54
_journal_year                    2001
_chemical_formula_sum            'As0.667 Cu H2.77 O3'
_chemical_name_mineral           Theoparacelsite
_space_group_IT_number           51
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3212
_cell_length_b                   2.9377
_cell_length_c                   4.6644
_cell_volume                     114.022
_cod_data_source_file            12974.cif
_cod_data_source_block           global
_cod_original_formula_sum        'Cu As.667 O3 H2.77'
_cod_database_code               9012863
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,y,-z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,y,-z
1/2-x,-y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cu 0.00000 0.00000 0.00000 1.00000 0.01970 Cu 0
As 0.25000 0.50000 0.54430 0.66667 0.02630 As 0
O-H1 0.08760 0.50000 0.77980 0.22222 0.02120 O 1
O1 0.08760 0.50000 0.77980 0.77778 0.02120 O 0
O-H2 0.25000 0.00000 0.36800 0.22222 0.10200 O 1
O2 0.25000 0.00000 0.36800 0.77778 0.10200 O 0
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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-21T08:54:33+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
_cod_duplicate_entry 9009986