#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$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_length_a                   11.99
_cell_length_b                   31.46
_cell_length_c                   8.697
_cell_volume                     3280.555
_exptl_crystal_density_diffrn    4.110
_[local]_cod_chemical_formula_sum_orig '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
Mn1 0.00000 0.10108 0.00000 0.53000 0.01153
Mg1 0.00000 0.10108 0.00000 0.47000 0.01153
Mn2 0.00000 0.20493 0.00000 0.92000 0.01001
Mg2 0.00000 0.20493 0.00000 0.08000 0.01001
Mn3 0.37353 0.05137 0.21843 1.00000 0.01267
Mn4 0.36297 0.15428 0.22701 1.00000 0.01064
Si 0.25000 0.25000 0.11500 1.00000 0.00747
As 0.12961 0.10069 0.36268 1.00000 0.00811
Zn1 0.11099 0.00000 0.10650 1.00000 0.01089
Zn2 0.13073 0.20123 0.36797 1.00000 0.01001
O1 0.13470 0.25220 0.01420 1.00000 0.01013
O2 0.24730 0.20630 0.21580 1.00000 0.01127
O3 0.13460 0.14530 0.47420 1.00000 0.01127
O4 0.13820 0.05780 0.47610 1.00000 0.01317
O5 0.00890 0.10100 0.25970 1.00000 0.01254
O6 0.23960 0.10200 0.24050 1.00000 0.01203
O-H1 0.25170 0.00000 0.22760 1.00000 0.01127
O-H2 -0.00340 0.00000 0.27000 1.00000 0.01203
O-H3 0.11730 0.05110 -0.02470 1.00000 0.01165
O-H4 0.11130 0.15020 -0.03080 1.00000 0.01153
O-H5 -0.00920 0.20220 0.25520 1.00000 0.01127