#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017603.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_9017603
loop_
_publ_author_name
'Elliott, P.'
'Kolitsch, U.'
'Willis, A. C.'
'Libowitzky, E.'
_publ_section_title
;
 Description and crystal structure of domerockite, Cu4(AsO4)(AsO3OH)(OH)3*H2O
 a new mineral from the Dome Rock mine, South Australia
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              509
_journal_page_last               522
_journal_volume                  77
_journal_year                    2013
_chemical_compound_source        'Dome Rock mine, South Australia'
_chemical_formula_sum            'As0.98 Cu1.98 H2.955 O6 P0.01 Si0.01 Zn0.02'
_chemical_name_mineral           Domerockite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.26
_cell_angle_beta                 83.56
_cell_angle_gamma                79.97
_cell_formula_units_Z            4
_cell_length_a                   5.378
_cell_length_b                   8.962
_cell_length_c                   9.841
_cell_volume                     450.545
_database_code_amcsd             0020093
_exptl_crystal_density_diffrn    4.424
_cod_data_source_file            inputs/fixed/downloads/18/18509.cif
_cod_data_source_block           18509
_cod_original_formula_sum        '(Cu1.98 Zn.02) H2.955 (As.98 P.01 Si.01) O6'
_cod_database_code               9017603
loop_
_space_group_symop_operation_xyz
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
Cu1 0.23460 0.50780 0.25502 0.99000 0.01630 Cu 0
Zn1 0.23460 0.50780 0.25502 0.01000 0.01630 Zn 0
Cu2 0.00000 0.50000 0.00000 0.99000 0.01730 Cu 0
Zn2 0.00000 0.50000 0.00000 0.01000 0.01730 Zn 0
Cu3 0.50000 0.50000 0.50000 0.99000 0.01800 Cu 0
Zn3 0.50000 0.50000 0.50000 0.01000 0.01800 Zn 0
Cu4 0.86470 0.89452 0.12655 0.99000 0.02000 Cu 0
Zn4 0.86470 0.89452 0.12655 0.01000 0.02000 Zn 0
Cu5 0.60540 0.99330 0.63698 0.99000 0.01840 Cu 0
Zn5 0.60540 0.99330 0.63698 0.01000 0.01840 Zn 0
H4 0.82000 0.87000 0.82400 0.91000 0.05000 H 0
As1 0.39852 0.74792 -0.04397 0.98000 0.01680 As 0
P1 0.39852 0.74792 -0.04397 0.01000 0.01680 P 0
Si1 0.39852 0.74792 -0.04397 0.01000 0.01680 Si 0
As2 0.91275 0.75427 0.45714 0.98000 0.01650 As 0
P2 0.91275 0.75427 0.45714 0.01000 0.01650 P 0
Si2 0.91275 0.75427 0.45714 0.01000 0.01650 Si 0
O1 0.69400 0.74520 -0.00610 1.00000 0.01990 O 0
O2 0.38730 0.76110 -0.21790 1.00000 0.02150 O 0
O3 0.27220 0.58850 0.05020 1.00000 0.01870 O 0
O4 0.20020 0.89870 0.01010 1.00000 0.01840 O 0
O5 0.99530 0.74070 0.29170 1.00000 0.01850 O 0
O6 0.17280 0.75290 0.53900 1.00000 0.02180 O 0
O7 0.70500 0.91720 0.46450 1.00000 0.01950 O 0
O8 0.76870 0.59990 0.54470 1.00000 0.02020 O 0
OOH9 0.52640 0.57820 0.29980 1.00000 0.01680 O 0
OOH10 -0.05210 0.42820 0.20670 1.00000 0.01780 O 0
OOH11 0.52940 0.90300 0.21680 1.00000 0.02080 O 0
Wat12 0.90210 0.88750 0.73600 1.00000 0.02170 O 2
H1 0.49000 0.68400 0.30200 1.00000 0.05000 H 0
H2 -0.21700 0.46600 0.23300 1.00000 0.05000 H 0
H3 0.43000 0.93000 0.13000 1.00000 0.05000 H 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:58:23+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 0020093
