#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/47/9014725.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_9014725
loop_
_publ_author_name
'Kampf, A. R.'
'Mills, S. J.'
_publ_section_title
;
 The role of hydrogen in tellurites: crystal structure refinements of juabite,
 poughite and rodalquilarite
;
_journal_name_full               'Journal of Geosciences'
_journal_page_first              235
_journal_page_last               247
_journal_volume                  56
_journal_year                    2011
_chemical_compound_source        'Tambo mine, Coquimbo Regioin, Chile'
_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_formula_units_Z            4
_cell_length_a                   9.6967
_cell_length_b                   14.2676
_cell_length_c                   7.8748
_cell_volume                     1089.468
_database_code_amcsd             0018500
_exptl_crystal_density_diffrn    3.737
_cod_original_formula_sum        'Fe2 Te2 S O13 H6'
_cod_database_code               9014725
loop_
_space_group_symop_operation_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Fe1 0.78997 0.01378 0.05942 0.01190 Fe 0
Fe2 0.80679 0.46555 0.04731 0.01120 Fe 0
Te1 0.49972 0.40022 0.21999 0.01141 Te 0
Te2 0.07929 0.09149 0.21520 0.01157 Te 0
S1 0.71579 0.17290 0.33540 0.01320 S 0
OW1 0.89560 0.33720 0.07170 0.02300 O 0
H1a 0.86000 0.28800 0.12300 0.05000 H 0
H1b 0.95000 0.32200 -0.01400 0.05000 H 0
OW2 0.37070 0.11540 0.02820 0.02510 O 0
H2a 0.36700 0.16900 -0.02500 0.05000 H 0
H2b 0.42300 0.11700 0.12000 0.05000 H 0
O3 0.91780 0.01930 0.26090 0.01210 O 0
O4 0.68510 0.43850 0.26510 0.01060 O 0
O5 0.42760 0.01370 0.36070 0.01620 O 0
O6 0.14470 0.08590 0.44010 0.01270 O 0
O7 0.44140 0.41930 0.44510 0.01760 O 0
O8 0.17070 0.48650 0.36980 0.01690 O 0
O9 0.71960 0.09800 0.46300 0.01740 O 0
O10 0.69330 0.13300 0.16150 0.01680 O 0
O11 0.84790 0.22390 0.33820 0.01880 O 0
O12 0.60090 0.23520 0.37470 0.02000 O 0
OW13 0.21400 0.28450 0.28440 0.05500 O 0
H13a 0.23100 0.27200 0.39100 0.05000 H 0
H13b 0.16600 0.33600 0.27100 0.05000 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:26+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018500
