#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/61/9016158.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_9016158
loop_
_publ_author_name
'Crosnier-Lopez M'
'Calage, Y.'
'Duroy, H.'
'Fourquet, J.'
_publ_section_title
;
 Ba7 Fe6 F32 . 2(H2 O): original isolated trimers (Fe3 F16)(7-) in a new
 defective jarlite-type compound
 _cod_database_code 1000375
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              1025
_journal_page_last               1032
_journal_volume                  621
_journal_year                    1995
_chemical_formula_sum            'Ba7 F32 Fe6 O2'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.13
_cell_angle_gamma                90
_cell_length_a                   17.02299
_cell_length_b                   11.482
_cell_length_c                   7.624
_cell_formula_units_Z            2
_cell_volume                     1462.144
_database_code_amcsd             0015812
_exptl_crystal_density_diffrn    4.398
_cod_duplicate_entry             1000375
_cod_original_formula_sum        'Ba7 Fe6 F32 O2'
_cod_database_code               9016158
_amcsd_formula_title             'Ba7 F32 Fe6 H4 O2'
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Ba1 0.00000 0.00000 0.00000 0
Ba2 0.26440 0.00000 0.12870 0
Ba3 0.14070 0.29460 0.30260 0
Fe1 0.17540 0.00000 0.54450 0
Fe2 0.11090 0.24320 0.79980 0
F1 0.38520 0.13120 0.03230 0
F2 0.40590 0.14370 0.38780 0
F3 0.27670 0.24130 0.18840 0
F4 0.13310 0.13220 0.99900 0
F5 0.23830 0.11710 0.45480 0
F6 0.00130 0.20750 0.79680 0
F7 0.11040 0.11980 0.61930 0
F8 0.25680 0.00000 0.76000 0
F9 0.11290 0.00000 0.30830 0
O10 0.46100 0.00000 0.73420 2
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015812
