#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/45/9014567.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_9014567
loop_
_publ_author_name
'Neuhold, F.'
'Kolitsch, U.'
'Bernhardt, H. J.'
'Lengauer, C. L.'
_publ_section_title
;
 Arsenohopeite, a new zinc arsenate mineral from the Tsumeb mine, Namibia
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              603
_journal_page_last               612
_journal_paper_doi               10.1180/minmag.2012.076.3.11
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Tsumeb, Namibia'
_chemical_formula_sum            'As2 Fe0.08 H7 Mg0.05 Mn0.05 O12 Zn2.82'
_chemical_name_mineral           Arsenohopeite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.804
_cell_length_b                   19.003
_cell_length_c                   5.112
_cell_volume                     1049.537
_database_code_amcsd             0018914
_exptl_crystal_density_diffrn    3.428
_cod_original_formula_sum        'Zn2.82 Fe.08 Mn.05 Mg.05 As2 O12 H7'
_cod_database_code               9014567
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-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
Zn1 0.23741 0.25000 0.57469 0.82000 0.01912 Zn 0
Fe1 0.23741 0.25000 0.57469 0.08000 0.01912 Fe 0
Mn1 0.23741 0.25000 0.57469 0.05000 0.01912 Mn 0
Mg1 0.23741 0.25000 0.57469 0.05000 0.01912 Mg 0
Zn2 0.14543 -0.00046 0.20551 1.00000 0.01842 Zn 0
As 0.10007 0.09552 0.71834 1.00000 0.01728 As 0
O4 0.14070 0.17731 0.78950 1.00000 0.02990 O 0
O5 0.09960 0.08142 0.39530 1.00000 0.03890 O 0
O6 0.46190 0.07907 0.64520 1.00000 0.02900 O 0
O7 0.19860 0.03623 0.85920 1.00000 0.02260 O 0
OW1 0.10720 0.25000 0.26450 1.00000 0.02900 O 0
OW2 0.38580 0.25000 0.84940 1.00000 0.03660 O 0
OW3 0.33540 0.17204 0.34270 1.00000 0.03750 O 0
H11 0.11500 0.29000 0.16900 1.00000 0.09000 H 0
H21 0.46200 0.25000 0.79500 1.00000 0.06000 H 0
H31 0.38000 0.13500 0.37300 1.00000 0.13000 H 0
H32 0.29000 0.14500 0.28600 1.00000 0.14000 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
;
2023-05-10T18:55:16+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 0018914
