#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000212.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_9000212
loop_
_publ_author_name
'Moore, P. B.'
_publ_section_title
;
 Crystal chemistry of the basic manganese arsenates: IV. Mixed arsenic valences
 in the crystal structure of synadelphite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              2023
_journal_page_last               2037
_journal_volume                  55
_journal_year                    1970
_chemical_formula_sum            'As3 H13 Mn9 O22'
_chemical_name_mineral           Synadelphite
_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_length_a                   10.754
_cell_length_b                   18.865
_cell_length_c                   9.884
_cell_volume                     2005.209
_exptl_crystal_density_diffrn    3.592
_[local]_cod_chemical_formula_sum_orig 'Mn9 As3 O22 H13'
_cod_original_cell_volume        2005.208
_cod_database_code               9000212
_amcsd_database_code             AMCSD#0000216
loop_
_symmetry_equiv_pos_as_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_U_iso_or_equiv
Mn1 0.29410 0.75000 0.38680 0.01115
Mn2 0.56130 0.66350 0.37290 0.01077
Mn3 0.82690 0.58630 0.36140 0.01039
Mn4 0.08870 0.50390 0.36270 0.01178
Mn5 0.35640 0.42250 0.35750 0.01330
As1 0.96720 0.75000 0.36180 0.00152
As2 0.32250 0.58110 0.56540 0.00152
O1 0.11510 0.75000 0.28540 0.01254
O-H2 0.47480 0.75000 0.48320 0.01684
O3 0.24010 0.65350 0.51630 0.01684
O4 0.40180 0.68180 0.23730 0.01672
O5 0.47140 0.58670 0.51760 0.01393
O-H6 0.66300 0.59270 0.24200 0.00912
O-H7 0.71580 0.64910 0.49970 0.01229
O8 0.74170 0.49400 0.49870 0.01115
O-H9 0.92930 0.51150 0.23810 0.00975
O-H10 0.97570 0.57260 0.49800 0.01406
O11 0.18380 0.42250 0.23490 0.01051
Wat12 0.41700 0.33060 0.22320 0.02533