#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/22/9012229.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_9012229
loop_
_publ_author_name
'Feger, C. R.'
'Kolis, J. W.'
'Gorny, K.'
'Pennington, C.'
_publ_section_title
;
 Rodalquilarite revisited: the hydrothermal synthesis and structural
 reinvestigation of H3Fe2(TeO3)4Cl
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              254
_journal_page_last               259
_journal_paper_doi               10.1006/jssc.1998.8102
_journal_volume                  143
_journal_year                    1999
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cl Fe2 H3 O12 Te4'
_chemical_name_mineral           Rodalquilarite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.40
_cell_angle_beta                 78.03
_cell_angle_gamma                76.76
_cell_length_a                   5.103
_cell_length_b                   6.653
_cell_length_c                   9.012
_cell_formula_units_Z            1
_cell_volume                     282.090
_database_code_amcsd             0013969
_exptl_crystal_density_diffrn    5.019
_cod_original_formula_sum        'H3 Fe2 Te4 O12 Cl'
_cod_database_code               9012229
loop_
_space_group_symop_operation_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
H1 0.44340 0.44430 0.80800 0.09000
H2 0.00000 0.50000 0.00000 0.09000
Fe 0.27610 -0.14520 0.55600 0.00730
Te1 0.11979 0.34044 0.68799 0.00750
Te2 0.33835 0.16583 0.16942 0.00880
O1 0.19300 0.59240 0.53850 0.00900
O2 0.36300 0.13710 0.58370 0.01200
O3 0.40500 0.31640 0.80560 0.01300
O4 0.54300 0.28570 0.26100 0.01300
O5 0.11300 0.03790 0.35520 0.01000
O6 0.09800 0.42710 0.12670 0.01500
Cl 0.00000 0.00000 0.00000 0.01760
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013969
