#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/61/9016177.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_9016177
loop_
_publ_author_name
'Cooper, M. A.'
'Abdu, Y. A.'
'Ball, N. A.'
'Hawthorne, F. C.'
'Back, M. E.'
'Tait, K. T.'
'Schluter, J.'
'Malcherek, T.'
'Pohl, D.'
'Gebhard, G.'
_publ_section_title
;
 Ianbruceite, ideally [Zn2(OH)(H2O)(AsO4)](H2O)2, a new arsenate mineral from
 the Tsumeb mine, Otjikoto (Oshikoto) region, Namibia: description and crystal structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1119
_journal_page_last               1131
_journal_paper_doi               10.1180/minmag.2012.076.5.05
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Tsumeb mine, Namibia'
_chemical_formula_sum            'As1.079 H6.74 O7.87 Zn2'
_chemical_name_mineral           Ianbruceite
_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                 103.859
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.793
_cell_length_b                   9.1138
_cell_length_c                   6.8265
_cell_volume                     712.346
_database_code_amcsd             0019546
_exptl_crystal_density_diffrn    3.211
_cod_original_formula_sum        'As1.079 Zn2 O7.87 H6.74'
_cod_database_code               9016177
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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
As1 0.36080 0.91756 0.09520 1.00000 0.01890 As 0
As2 0.80600 0.77700 0.49200 0.04800 0.00400 As 0
As3 0.77800 0.68600 0.48400 0.03100 0.01100 As 0
Zn1 0.61790 0.04130 0.40160 1.00000 0.02080 Zn 0
Zn2 0.60590 0.75910 0.14900 1.00000 0.02350 Zn 0
O1 0.43190 0.75710 0.09690 1.00000 0.01700 O 0
Wat2 0.79640 0.08820 0.51180 1.00000 0.03000 O 2
O3 0.22010 0.88610 0.08100 1.00000 0.03200 O 0
O-H4 0.66900 0.81340 0.43070 1.00000 0.02400 O 1
O5 0.42670 0.01100 0.31020 1.00000 0.02300 O 0
O6 0.37250 0.01300 -0.11040 1.00000 0.02300 O 0
Wat7 0.05600 0.98700 -0.20300 0.96000 0.17000 O 2
Wat8 0.91300 0.76900 0.58500 0.91000 0.17000 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
;
2023-05-10T18:56:46+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 0019546
