#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000269.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_1000269
loop_
_publ_author_name
'Ferey, G'
'Renaudin, J'
'de Kozak, A'
'Mary, Y'
_publ_section_title
;
Crystal chemistry, plane nets and arabic mosaics: the structure of
CsBaCr₃F₁₂, a new MX₄ network
;
_journal_coden_ASTM              ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first              181
_journal_page_last               190
_journal_volume                  189
_journal_year                    1989
_chemical_formula_structural     'Cs Ba Cr3 F12'
_chemical_formula_sum            'Ba Cr3 Cs F12'
_chemical_name_systematic
;
Caesium barium phyllo-dodecafluorotrichromate(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                 124.32(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.184(4)
_cell_length_b                   9.886(2)
_cell_length_c                   15.037(5)
_cell_volume                     2109.8
_refine_ls_R_factor_all          0.034
_cod_database_code               1000269
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
Ba1 Ba2+ 8 f 0.1290(1) 0.1300(1) 0.0007(1) 1. 0 d
Cs1 Cs1+ 8 f 0.1111(1) 0.3854(1) 0.4636(1) 1. 0 d
Cr1 Cr3+ 8 f 0.0995(1) 0.0538(2) 0.2385(1) 1. 0 d
Cr2 Cr3+ 8 f 0.2209(1) 0.3682(2) 0.2683(1) 1. 0 d
Cr3 Cr3+ 8 f 0.4056(1) 0.1843(2) 0.2714(1) 1. 0 d
F1 F1- 8 f 0.3134(4) 0.2344(6) 0.2996(5) 1. 0 d
F2 F1- 8 f 0.1977(4) 0.0118(6) 0.2202(6) 1. 0 d
F3 F1- 8 f 0.1403(4) 0.2357(6) 0.2691(6) 1. 0 d
F4 F1- 8 f 0.3742(4) 0.0031(6) 0.7626(5) 1. 0 d
F5 F1- 8 f 0.2776(4) 0.3942(6) 0.4152(4) 1. 0 d
F6 F1- 8 f 0.1665(4) 0.3445(7) 0.1220(5) 1. 0 d
F7 F1- 8 f 0.0227(4) 0.0839(7) 0.0898(5) 1. 0 d
F8 F1- 8 f 0.1732(5) 0.0122(7) 0.3845(5) 1. 0 d
F9 F1- 8 f 0.4475(3) 0.3704(7) 0.2909(5) 1. 0 d
F10 F1- 8 f 0.3210(4) 0.2016(6) 0.1207(5) 1. 0 d
F11 F1- 8 f 0.4942(4) 0.1679(6) 0.4186(5) 1. 0 d
F12 F1- 4 e 0. 0.6276(12) 0.25 1. 0 d
F13 F1- 4 e 0. 0.1090(11) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cs1+ 1.000
Cr3+ 3.000
F1- -1.000
