#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000340.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_1000340
loop_
_publ_author_name
'Hemon, A'
'Courbion, G'
_publ_section_title
;
New pentamers of octahedra: structural and magnetic characterization of
Na₃Sr₄Cr₅F₂₆
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              358
_journal_page_last               365
_journal_paper_doi               10.1016/S0022-4596(05)80246-4
_journal_volume                  98
_journal_year                    1992
_chemical_formula_structural     'Na3 Sr4 (Cr5 F26)'
_chemical_formula_sum            'Cr5 F26 Na3 Sr4'
_chemical_name_systematic
;
Trisodium tetrastrontium fluoropentachromate(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.244(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.959(2)
_cell_length_b                   7.450(1)
_cell_length_c                   29.291(6)
_cell_volume                     4059.4
_refine_ls_R_factor_all          0.034
_cod_database_code               1000340
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-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
Sr1 Sr2+ 8 f 0.30813(2) 0.0412(1) 0.25372(1) 1. 0 d
Sr2 Sr2+ 8 f 0.18742(2) -0.0408(1) 0.34955(1) 1. 0 d
Sr3 Sr2+ 8 f 0.17752(2) -0.0038(1) 0.09344(1) 1. 0 d
Sr4 Sr2+ 8 f 0.32007(2) -0.0015(1) 0.00634(1) 1. 0 d
Cr1 Cr3+ 8 f 0.36549(3) 0.0376(1) 0.39923(2) 1. 0 d
Cr2 Cr3+ 8 f 0.12635(3) -0.0023(1) 0.22038(2) 1. 0 d
Cr3 Cr3+ 8 f 0.37239(3) -0.0055(1) 0.15738(2) 1. 0 d
Cr4 Cr3+ 8 f 0.13385(3) 0.0393(1) 0.96562(2) 1. 0 d
Cr5 Cr3+ 8 f 0.00002(3) 0.2488(1) 0.11290(2) 1. 0 d
Na1 Na1+ 4 e 0. 0.7469(4) 0.25 1. 0 d
Na2 Na1+ 4 e 0. 0.2519(4) 0.25 1. 0 d
Na3 Na1+ 8 f -0.0004(1) 0.2575(4) 0.6260(1) 1. 0 d
Na4 Na1+ 8 f 0.0005(1) 0.2504(3) -0.0026(1) 1. 0 d
F1 F1- 8 f 0.1887(2) 0.1687(4) 0.4869(1) 1. 0 d
F2 F1- 8 f 0.4147(2) 0.2273(4) 0.1600(1) 1. 0 d
F3 F1- 8 f 0.2990(1) 0.1544(4) 0.4216(1) 1. 0 d
F4 F1- 8 f 0.0821(1) 0.2314(4) 0.7027(1) 1. 0 d
F5 F1- 8 f 0.0466(1) 0.1208(4) 0.1739(1) 1. 0 d
F6 F1- 8 f 0.0806(1) 0.0139(4) 0.2676(1) 1. 0 d
F7 F1- 8 f 0.1990(1) 0.1556(4) 0.0212(1) 1. 0 d
F8 F1- 8 f 0.3030(1) 0.4039(4) 0.0672(1) 1. 0 d
F9 F1- 8 f 0.0820(1) 0.4870(4) 0.2723(1) 1. 0 d
F10 F1- 8 f 0.0695(1) 0.4394(4) 0.1304(1) 1. 0 d
F11 F1- 8 f 0.3198(2) -0.0003(4) 0.0897(1) 1. 0 d
F12 F1- 8 f 0.3032(1) 0.0926(4) 0.3348(1) 1. 0 d
F13 F1- 8 f 0.1775(2) 0.2137(4) 0.2419(1) 1. 0 d
F14 F1- 8 f 0.2945(1) 0.1135(4) 0.1661(1) 1. 0 d
F15 F1- 8 f -0.0541(1) 0.1302(4) 0.4169(1) 1. 0 d
F16 F1- 8 f 0.1890(1) 0.3245(4) 0.1080(1) 1. 0 d
F17 F1- 8 f 0.0837(1) 0.2437(4) 0.5914(1) 1. 0 d
F18 F1- 8 f 0.1703(2) 0.2740(4) 0.3412(1) 1. 0 d
F19 F1- 8 f 0.0452(2) 0.3806(4) 0.3490(1) 1. 0 d
F20 F1- 8 f 0.0538(1) 0.3668(4) 0.4441(1) 1. 0 d
F21 F1- 8 f 0.4184(1) 0.0240(4) -0.0351(1) 1. 0 d
F22 F1- 8 f -0.0694(1) -0.0597(4) 0.5971(1) 1. 0 d
F23 F1- 8 f 0.2967(1) 0.3747(3) 0.2315(1) 1. 0 d
F24 F1- 8 f 0.1781(2) 0.0243(4) 0.6786(1) 1. 0 d
F25 F1- 8 f 0.0794(1) 0.0220(4) 0.5045(1) 1. 0 d
F26 F1- 8 f -0.0836(1) 0.2600(4) 0.5505(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Cr3+ 3.000
Na1+ 1.000
F1- -1.000
