#------------------------------------------------------------------------------
#$Date: 2017-09-03 22:29:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000306.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_1000306
loop_
_publ_author_name
'Hemon, A.'
'Courbion, G.'
_publ_section_title
;
Synthesis and crystal structures of β-NaSrCrF₆ and NaSrFeF₆.
Structural correlations with A₂MF₆ compounds
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              519
_journal_page_last               531
_journal_volume                  29
_journal_year                    1992
_chemical_formula_structural     'Na Sr Fe F6'
_chemical_formula_sum            'F6 Fe Na Sr'
_chemical_name_systematic        'Sodium strontium iron(III) hexafluoride'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4053(3)
_cell_length_b                   9.3103(5)
_cell_length_c                   10.3823(8)
_cell_volume                     522.5
_refine_ls_R_factor_all          0.041
_cod_database_code               1000306
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-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
Sr1 Sr2+ 4 a 0.0052(1) 0.18579(4) 0.82224(4) 1. 0 d
Fe1 Fe3+ 4 a 0.0369(1) 0.0009(1) 0.1262(1) 1. 0 d
Na1 Na1+ 4 a 0.0443(4) 0.6462(2) 0.0826(2) 1. 0 d
F1 F1- 4 a 0.1564(6) 0.3390(3) 0.3178(4) 1. 0 d
F2 F1- 4 a 0.2180(6) 0.1587(3) 0.0481(3) 1. 0 d
F3 F1- 4 a 0.6391(5) 0.0043(4) 0.4669(3) 1. 0 d
F4 F1- 4 a 0.2189(7) 0.0219(4) 0.2837(3) 1. 0 d
F5 F1- 4 a 0.2901(6) 0.3790(4) 0.7964(3) 1. 0 d
F6 F1- 4 e 0.2116(6) 0.1418(3) 0.5866(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Fe3+ 3.000
Na1+ 1.000
F1- -1.000
