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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000136.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_9000136
loop_
_publ_author_name
'Moore, P. B.'
_publ_section_title
;
 The crystal structure of laueite, MnFe2(OH)2(PO4)2(H2O)6.2H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1884
_journal_page_last               1892
_journal_volume                  50
_journal_year                    1965
_chemical_formula_sum            'Fe2 H4 Mn O18 P2'
_chemical_name_mineral           Laueite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.92
_cell_angle_beta                 110.98
_cell_angle_gamma                71.12
_cell_length_a                   5.28
_cell_length_b                   10.66
_cell_length_c                   7.14
_cell_volume                     346.573
_exptl_crystal_density_diffrn    2.481
_cod_original_formula_sum        'Mn Fe2 P2 O18 H4'
_cod_database_code               9000136
loop_
_symmetry_equiv_pos_as_xyz
x,y,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
Mn 0.00000 0.00000 0.00000 0.02216
Fe1 0.00000 0.50000 0.00000 0.00899
Fe2 0.00000 0.50000 0.50000 0.00861
P 0.34600 0.67000 0.92790 0.00988
O1 0.22810 0.11210 0.96200 0.02508
O2 0.24260 0.00460 0.32180 0.03800
O3 0.15520 0.50090 0.29520 0.01646
O4 0.16660 0.65390 0.04100 0.01140
Wat5 0.26180 0.80160 0.50760 0.03230
O6 0.27170 0.81880 0.90570 0.01697
O7 0.34440 0.36730 0.95010 0.01292
O8 0.29760 0.58000 0.71220 0.01254
O9 0.24330 0.30720 0.55070 0.01697