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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000168.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_1000168
loop_
_publ_author_name
'Leblanc, M'
'Ferey, G'
'de Pape, R'
_publ_section_title
;
Crystal Structure and Magnetic Properties of Ba₂ Ni₃ F₁₀
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              317
_journal_page_last               324
_journal_paper_doi               10.1016/0022-4596(80)90152-8
_journal_volume                  33
_journal_year                    1980
_chemical_formula_structural     'Ba2 Ni3 F10'
_chemical_formula_sum            'Ba2 F10 Ni3'
_chemical_name_systematic        'Dibarium decafluorotriniccolate'
_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                 111.92(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.542(7)
_cell_length_b                   5.958(2)
_cell_length_c                   7.821(3)
_cell_volume                     801.5
_exptl_crystal_density_meas      5.29(3)
_refine_ls_R_factor_all          0.047
_cod_database_code               1000168
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+ 4 i 0.1140(1) 0. 0.2206(1) 1. 0 d
Ba2 Ba2+ 4 i 0.2165(1) 0. 0.8141(1) 1. 0 d
Ni1 Ni2+ 4 i 0.4252(1) 0. 0.0397(2) 1. 0 d
Ni2 Ni2+ 4 i 0.3221(1) 0. 0.4829(2) 1. 0 d
Ni3 Ni2+ 4 h 0. 0.7527(3) 0.5 1. 0 d
F1 F1- 8 j 0.1114(3) 0.2421(9) 0.5263(7) 1. 0 d
F2 F1- 8 j 0.3505(4) 0.2379(9) 0.0257(8) 1. 0 d
F3 F1- 4 i 0.4783(5) 0. 0.3157(10) 1. 0 d
F4 F1- 4 i 0.3667(5) 0. 0.7549(10) 1. 0 d
F5 F1- 4 i 0.0185(4) 0. 0.6829(10) 1. 0 d
F6 F1- 4 i 0.2633(6) 0. 0.2177(12) 1. 0 d
F7 F1- 4 g 0. 0.2770(13) 0. 1. 0 d
F8 F1- 4 e 0.25 0.25 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ni2+ 2.000
F1- -1.000
