#------------------------------------------------------------------------------
#$Date: 2023-11-12 12:37:04 +0200 (Sun, 12 Nov 2023) $
#$Revision: 287555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/20/9012081.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_9012081
loop_
_publ_author_name
'Borene, J.'
_publ_section_title
;
 Structure cristalline de la parabutlerite
;
_journal_name_full
'Bulletin de la Societe Francaise de Mineralogie et de Cristallographie'
_journal_page_first              185
_journal_page_last               189
_journal_volume                  93
_journal_year                    1970
_chemical_formula_sum            'Fe H5 O7 S'
_chemical_name_mineral           Parabutlerite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2bc 2a'
_symmetry_space_group_name_H-M   'P m n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.38
_cell_length_b                   20.13
_cell_length_c                   7.22
_cell_volume                     1072.599
_exptl_crystal_density_diffrn    2.538
_cell_formula_units_Z            8
_cod_depositor_comments
;
    Z inserted to be consisten with given formula
    Oxygen water renamed so that they are recognized as oxygens
                             miguel
;
_cod_original_formula_sum        'Fe S O7 H5'
_cod_database_code               9012081
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-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
Fe -0.00010 0.12470 0.78850
S1 0.25000 0.12260 0.42360
S2 0.75000 0.12690 0.15870
O1 0.08770 0.13830 0.53440
O2 -0.08840 0.11420 0.04790
O3 0.25000 0.16440 0.26170
O4 0.25000 0.05170 0.38330
O5 0.75000 0.08240 0.31600
O6 0.75000 0.19700 0.20990
O11 0.25000 0.12540 0.88140
O12 0.75000 0.12310 0.69570
O21 0.01050 0.02260 0.76710
O22 -0.01340 0.22650 0.82090
_database_code_amcsd 0012131
