#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000570.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_9000570
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;Holdenite, a novel cubic close-packed structure Note: sample is from the zinc
 mines at Franklin, Sussex County, New Jersey, USA
;
_journal_name_full               'American Mineralogist'
_journal_page_first              513
_journal_page_last               521
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'As2 H8 Mg0.55 Mn5.45 O20 Si Zn3'
_chemical_name_mineral           Holdenite
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-A 2ab 2ab'
_symmetry_space_group_name_H-M   'A b m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.99
_cell_length_b                   31.46
_cell_length_c                   8.697
_cell_volume                     3280.555
_exptl_crystal_density_diffrn    4.110
_cod_original_formula_sum        'Mn5.45 Mg.55 Si As2 Zn3 O20 H8'
_cod_database_code               9000570
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
1/2-x,-y,1/2+z
1/2-x,1/2-y,+z
x,-y,z
x,1/2-y,1/2+z
-x,y,-z
-x,1/2+y,1/2-z
1/2-x,y,1/2+z
1/2-x,1/2+y,+z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
-x,-y,-z
-x,1/2-y,1/2-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
Mn1 0.00000 0.10108 0.00000 0.53000 0.01153 Mn 0
Mg1 0.00000 0.10108 0.00000 0.47000 0.01153 Mg 0
Mn2 0.00000 0.20493 0.00000 0.92000 0.01001 Mn 0
Mg2 0.00000 0.20493 0.00000 0.08000 0.01001 Mg 0
Mn3 0.37353 0.05137 0.21843 1.00000 0.01267 Mn 0
Mn4 0.36297 0.15428 0.22701 1.00000 0.01064 Mn 0
Si 0.25000 0.25000 0.11500 1.00000 0.00747 Si 0
As 0.12961 0.10069 0.36268 1.00000 0.00811 As 0
Zn1 0.11099 0.00000 0.10650 1.00000 0.01089 Zn 0
Zn2 0.13073 0.20123 0.36797 1.00000 0.01001 Zn 0
O1 0.13470 0.25220 0.01420 1.00000 0.01013 O 0
O2 0.24730 0.20630 0.21580 1.00000 0.01127 O 0
O3 0.13460 0.14530 0.47420 1.00000 0.01127 O 0
O4 0.13820 0.05780 0.47610 1.00000 0.01317 O 0
O5 0.00890 0.10100 0.25970 1.00000 0.01254 O 0
O6 0.23960 0.10200 0.24050 1.00000 0.01203 O 0
O-H1 0.25170 0.00000 0.22760 1.00000 0.01127 O 1
O-H2 -0.00340 0.00000 0.27000 1.00000 0.01203 O 1
O-H3 0.11730 0.05110 -0.02470 1.00000 0.01165 O 1
O-H4 0.11130 0.15020 -0.03080 1.00000 0.01153 O 1
O-H5 -0.00920 0.20220 0.25520 1.00000 0.01127 O 1
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
;
2023-05-10T18:46:27+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;