#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009974.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9009974
loop_
_publ_author_name
'Lovas G A'
_publ_section_title
;
 Structural study of halotrichite from Recsk (Matra Mts., N-Hungary)
 Locality: Recsk, Matra Mountains, Hungary
;
_journal_name_full               'Acta Geologica Hungarica'
_journal_page_first              389
_journal_page_last               398
_journal_volume                  29
_journal_year                    1986
_chemical_formula_sum            'Al1.98 Fe0.99 H44 Mg0.02 Mn0.01 O38 S4'
_[local]_cod_chemical_formula_sum_orig 'Fe.99 Mg.02 Mn.01 Al1.98 S4 O38 H44'
_chemical_name_mineral           Halotrichite
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.30
_cell_angle_gamma                90
_cell_length_a                   6.1954
_cell_length_b                   24.262
_cell_length_c                   21.262
_cell_volume                     3144.448
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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_occupancy
_atom_site_U_iso_or_equiv
Fe2+ 0.38500 0.59500 0.07600 0.97000 0.02913
Mg 0.38500 0.59500 0.07600 0.02000 0.02913
Mn 0.38500 0.59500 0.07600 0.01000 0.02913
Al1 0.42000 0.61600 0.41100 0.99000 0.02913
Fe3+1 0.42000 0.61600 0.41100 0.01000 0.02913
Al2 0.70700 0.33500 0.19500 0.99000 0.02913
Fe3+2 0.70700 0.33500 0.19500 0.01000 0.02913
S1 0.08700 0.24400 0.50500 1.00000 0.02913
S2 0.96500 0.47500 0.37600 1.00000 0.02913
S3 0.12300 0.19400 0.24200 1.00000 0.02913
S4 0.14500 0.47700 0.09400 1.00000 0.02913
O1 0.33300 0.51900 0.11500 1.00000 0.02913
Wat2 0.72500 0.59000 0.11900 1.00000 0.02913
Wat3 0.34300 0.63500 0.16400 1.00000 0.02913
Wat4 0.45600 0.67400 0.03700 1.00000 0.02913
Wat5 0.06300 0.60700 0.04300 1.00000 0.02913
Wat6 0.41600 0.55600 -0.01000 1.00000 0.02913
Wat7 0.47800 0.55300 0.36000 1.00000 0.02913
Wat8 0.12900 0.62100 0.37700 1.00000 0.02913
Wat9 0.51400 0.66200 0.35300 1.00000 0.02913
Wat10 0.35500 0.67900 0.46200 1.00000 0.02913
Wat11 0.70800 0.61200 0.44600 1.00000 0.02913
Wat12 0.33300 0.56900 0.47000 1.00000 0.02913
Wat13 0.55500 0.32100 0.11000 1.00000 0.02913
Wat14 0.96000 0.30700 0.17500 1.00000 0.02913
Wat15 0.62200 0.26300 0.21200 1.00000 0.02913
Wat16 0.86000 0.34900 0.27800 1.00000 0.02913
Wat17 0.45000 0.36100 0.21200 1.00000 0.02913
Wat18 0.79000 0.40600 0.17600 1.00000 0.02913
O19 0.13100 0.22400 0.44200 1.00000 0.02913
O20 -0.02500 0.30200 0.50600 1.00000 0.02913
O21 -0.09200 0.21100 0.54100 1.00000 0.02913
O22 0.28600 0.24000 0.53600 1.00000 0.02913
O23 0.01200 0.42300 0.31200 1.00000 0.02913
O24 0.90500 0.52900 0.35500 1.00000 0.02913
O25 0.16600 0.46500 0.41400 1.00000 0.02913
O26 0.78700 0.44500 0.39900 1.00000 0.02913
O27 0.10500 0.18500 0.30700 1.00000 0.02913
O28 0.20200 0.25500 0.23300 1.00000 0.02913
O29 -0.09900 0.17800 0.21100 1.00000 0.02913
O30 0.27300 0.16200 0.21300 1.00000 0.02913
O31 0.14600 0.46100 0.16100 1.00000 0.02913
O32 0.21200 0.42900 0.05000 1.00000 0.02913
O33 -0.07500 0.48900 0.10200 1.00000 0.02913
Wat34 0.68800 0.25300 0.34400 1.00000 0.02913
Wat35 0.31100 0.52500 0.28000 1.00000 0.02913
Wat36 0.67900 0.49500 0.17900 1.00000 0.02913
Wat37 0.41600 0.43400 0.35800 1.00000 0.02913
Wat38 0.39800 0.27700 0.41300 1.00000 0.02913