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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/06/2310679.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2310679
loop_
_publ_author_name
'Steadman, R.'
'Nuttall, P.M.'
_publ_section_title
;
 Polymorphism in cronstedtite
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              1
_journal_page_last               8
_journal_volume                  16
_journal_year                    1963
_chemical_formula_sum            'Fe4 H5 O9 Si'
_chemical_name_systematic        'Fe3 ((Fe Si) O4 (O H)5)'
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.49
_cell_length_b                   5.49
_cell_length_c                   42.5
_cell_volume                     1109.339
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Steadman_ACCRA9_1963_1896.cif
_cod_data_source_block           H5Fe4O9Si1
_cod_original_formula_sum        'H5 Fe4 O9 Si1'
_cod_database_code               2310679
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Fe4 Fe+3 0 0 0.682 0.5 0.0
Fe2 Fe+3 0 0 0.849 0.5 0.0
O8 O-2 0 0 0.723 1 0.0
O9 O-2 0.3333 0 0.108 1 0.0
O6 O-2 0 0 0.89 1 0.0
Si3 Si+4 0 0 0.349 0.5 0.0
O2 O-2 0.51 0 0.167 1 0.0
O10 O-2 0.6667 0 0.275 1 0.0
Si2 Si+4 0 0 0.849 0.5 0.0
O4 O-2 0 0 0.223 1 0.0
O3 O-2 0 0 0.057 1 0.0
Fe1 Fe+3 0 0 0.515 0.5 0.0
Fe5 Fe+2 0.6667 0 0.083 1 0.0
Fe6 Fe+2 0.3333 0 0.249 1 0.0
Si1 Si+4 0 0 0.515 0.5 0.0
Si4 Si+4 0 0 0.682 0.5 0.0
Fe3 Fe+3 0 0 0.349 0.5 0.0
O1 O-2 0.49 0 0 1 0.0
O7 O-2 0 0 0.39 1 0.0
O5 O-2 0 0 0.557 1 0.0
