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#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000375.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000375
loop_
_publ_author_name
'Crosnier-Lopez, M P'
'Calage, Y'
'Duroy, H'
'Fourquet, J L'
_publ_section_title
;
Ba7 Fe6 F32 . 2(H2 O): original isolated trimers (Fe3 F16)(7-) in a new
defective jarlite-type compound
;
_journal_coden_ASTM              ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              1025
_journal_page_last               1032
_journal_paper_doi               10.1002/zaac.19956210622
_journal_volume                  621
_journal_year                    1995
_chemical_formula_structural     'Ba7 (Fe3 F16)2 (H2 O)2'
_chemical_formula_sum            'Ba7 F32 Fe6 H4 O2'
_chemical_name_systematic
;
Heptabarium bis(16-fluorotriferrate(III)) dihydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.02299(100)
_cell_length_b                   11.482(1)
_cell_length_c                   7.624(1)
_cell_volume                     1462.1
_refine_ls_R_factor_all          0.023
_cod_original_formula_sum        'H4 Ba7 F32 Fe6 O2'
_cod_database_code               1000375
_cod_depositor_comments
;
 Removing dummy H atoms since the hydrogen atoms they represent are already
 marked using the _atom_site_attached_hydrogens data item.

 Antanas Vaitkus,
 2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 4 i 0.2644(1) 0. 0.1287(1) 1. 0 d
Ba3 Ba2+ 8 j 0.1407(1) 0.2946(1) 0.3026(1) 1. 0 d
Fe1 Fe3+ 4 i 0.1754(1) 0. 0.5445(1) 1. 0 d
Fe2 Fe3+ 8 j 0.1109(1) 0.2432(1) 0.7998(1) 1. 0 d
F1 F1- 8 j 0.3852(2) 0.1312(2) 0.0323(4) 1. 0 d
F2 F1- 8 j 0.4059(2) 0.1437(3) 0.3878(4) 1. 0 d
F3 F1- 8 j 0.2767(1) 0.2413(3) 0.1884(4) 1. 0 d
F4 F1- 8 j 0.1331(3) 0.1322(2) 0.9990(4) 1. 0 d
F5 F1- 8 j 0.2383(2) 0.1171(3) 0.4548(4) 1. 0 d
F6 F1- 8 j 0.0013(1) 0.2075(2) 0.7968(4) 1. 0 d
F7 F1- 8 j 0.1104(2) 0.1198(3) 0.6193(5) 1. 0 d
F8 F1- 4 i 0.2568(2) 0. 0.7600(5) 1. 0 d
F9 F1- 4 i 0.1129(3) 0. 0.3083(6) 1. 0 d
O10 O2- 4 i 0.4610(4) 0. 0.7342(9) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
