#------------------------------------------------------------------------------
#$Date$
#$Revision$
#$URL$
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#
# 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_9011949
loop_
_publ_author_name
'Pertlik, F.'
_publ_section_title
;
 Die kristallstruktur von poughit, Fe2[TeO3]2[SO4]*3H2O
 Locality: synthetic
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              279
_journal_page_last               290
_journal_volume                  15
_journal_year                    1971
_chemical_formula_sum            'Fe2 H6 O13 S Te2'
_chemical_name_mineral           Poughite
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P -2bc 2a'
_symmetry_space_group_name_H-M   'P 21 n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.66
_cell_length_b                   14.20
_cell_length_c                   7.86
_cell_volume                     1078.172
_[local]_cod_data_source_file    11605.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Fe2 Te2 S O13 H6'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2+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
Fe1 0.78892 0.01447 0.06274 0.00431
Fe2 0.80544 0.46472 0.04587 0.00279
Te1 0.50000 0.39958 0.21977 0.01051
Te2 0.07922 0.09154 0.21352 0.01077
S 0.71660 0.17320 0.33510 0.00595
O3 0.91820 0.01660 0.25060 0.00393
Wat1 0.90250 0.33460 0.07830 -0.00532
Wat2 0.37390 0.11730 0.01240 0.00735
O4 0.68410 0.43830 0.27620 -0.00203
O5 0.43680 0.01670 0.34670 0.03470
O6 0.15470 0.10770 0.43390 0.00013
O7 0.44670 0.42550 0.46040 -0.00418
O8 0.16620 0.48400 0.37220 -0.01127
O9 0.72700 0.09910 0.46280 0.02102
O10 0.68910 0.13080 0.16210 0.01013
O11 0.84780 0.22590 0.33980 -0.00861
O12 0.60230 0.23600 0.39470 -0.00038
Wat13 0.21290 0.28020 0.29210 0.04091