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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000451.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_1000451
loop_
_publ_author_name
'Fourquet, J L'
'Duroy, H'
'Crosnier-Lopez, M P'
_publ_section_title
;
Synthesis and crystal structure of Ba4 Mo2 O5 F7 (H F2)3.H2 O
;
_journal_coden_ASTM              ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              439
_journal_page_last               443
_journal_paper_doi               10.1002/zaac.19976230170
_journal_volume                  623
_journal_year                    1997
_chemical_formula_structural     'Ba4 (Mo2 O5 F7) (H F2)3 (H2 O)'
_chemical_formula_sum            'Ba4 F13 H5 Mo2 O6'
_chemical_name_systematic
;
Tetrabarium heptafluoropentaoxodimolybdate tris(hydrogendifluoride)
hydrate
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.49699(100)
_cell_length_b                   8.6939(5)
_cell_length_c                   11.5174(6)
_cell_volume                     1651.9
_refine_ls_R_factor_all          0.0295
_cod_original_formula_sum        'H5 Ba4 F13 Mo2 O6'
_cod_database_code               1000451
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+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+ 4 g 0.3125(1) 0.0145(1) 0. 1. 0 d
Ba2 Ba2+ 8 h 0.1106(1) 0.2545(1) 0.1799(1) 1. 0 d
Ba3 Ba2+ 4 g 0.3090(1) 0.4878(1) 0. 1. 0 d
Mo1 Mo6+ 8 h 0.3416(1) 0.2532(1) 0.3399(1) 1. 0 d
O1 O2- 4 g 0.0654(4) 0.7527(7) 0.5 1. 2 d
O2 O2- 8 h 0.3289(3) 0.4514(4) 0.3479(4) 1. 0 d
O3 O2- 8 h 0.4416(3) 0.2339(5) 0.3047(5) 1. 0 d
O4 O2- 4 g 0.3434(4) 0.2131(8) 0.5 1. 0 d
F1 F1- 4 g 0.2932(3) 0.7473(56) 0.5 1. 0 d
F2 F1- 8 h 0.3047(3) 0.2485(4) 0.1765(3) 1. 0 d
F3 F1- 8 h 0.2105(2) 0.2513(3) 0.3699(3) 1. 0 d
F4 F1- 8 h 0.1895(2) 0.5282(4) 0.1743(4) 1. 0 d
F5 F1- 8 h 0.0605(2) 0.0624(5) 0.3575(4) 1. 1 d
F6 F1- 8 h 0.0601(2) 0.4355(5) 0.3622(4) 1. 1 d
F7 F1- 4 g 0.0447(4) 0.0978(7) 0. 1. 1 d
F8 F1- 4 g 0.4457(4) 0.9210(7) 0.5 1. 1 d
H8 H1+ 4 g -1. -1. -1. 5. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mo6+ 6.000
O2- -2.000
F1- -1.000
H1+ 1.000
