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#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000156.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_9000156
loop_
_publ_author_name
'Moore, P. B.'
_publ_section_title
;
 Crystal chemistry of the basic manganese arsenate minerals 1. The crystal
 structures of flinkite, Mn2Mn(OH)4(AsO4) and retzian, Mn2Y(OH)4(AsO4)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1603
_journal_page_last               1613
_journal_volume                  52
_journal_year                    1967
_chemical_formula_sum            'As H4 Mn3 O8'
_chemical_name_mineral           Flinkite
_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                   9.55
_cell_length_b                   13.11
_cell_length_c                   5.25
_cell_volume                     657.303
_exptl_crystal_density_diffrn    3.757
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_159'
_[local]_cod_chemical_formula_sum_orig 'Mn3 As (O8 H4)'
_cod_database_code               9000156
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 0.00000 0.00000 0.00000 0.01596
Mn2 0.02050 0.13190 0.48750 0.01786
As 0.15420 0.75000 0.02570 0.00595
O-H1 0.13980 0.07560 0.16170 0.01659
O2 -0.09160 0.14740 0.83610 0.01216
O-H3 -0.09940 0.00590 0.29740 0.01343
O4 0.09880 0.75000 0.70670 0.01267
O5 0.17050 0.25000 0.54380 0.01241