#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000085.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_1000085
loop_
_publ_author_name
'Laligant, Y'
'Le Bail, A'
'Ferey, G'
_publ_section_title
;
Crystal structure determination of Rb₂Cr₅F₁₇
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              445
_journal_page_last               454
_journal_volume                  26
_journal_year                    1989
_chemical_formula_structural     'Rb2 Cr5 F17'
_chemical_formula_sum            'Cr5 F17 Rb2'
_chemical_name_systematic        'Dirubidium pentachromium fluoride'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.418(2)
_cell_length_b                   25.670(5)
_cell_length_c                   14.624(2)
_cell_volume                     2784.7
_refine_ls_R_factor_all          0.056
_cod_database_code               1000085
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+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
Rb1 Rb1+ 8 f 0. 0.2495(1) 0.5306(1) 1. 0 d
Rb2 Rb1+ 4 c 0. 0.2513(2) 0.25 1. 0 d
Rb3 Rb1+ 4 a 0. 0. 0. 1. 0 d
Cr1 Cr3+ 16 h 0.2466(3) 0.3786(1) 0.3794(3) 1. 0 d
Cr2 Cr3+ 16 h 0.2492(3) 0.8753(1) 0.8715(3) 1. 0 d
Cr3 Cr3+ 8 g 0.2495(5) 0.5009(3) 0.25 1. 0 d
F1 F1- 16 h 0.2072(14) 0.3099(4) 0.4017(7) 1. 0 d
F2 F1- 16 h 0.2031(14) 0.8072(4) 0.8976(7) 1. 0 d
F3 F1- 16 h 0.2955(14) 0.4501(4) 0.3430(7) 1. 0 d
F4 F1- 16 h 0.2870(14) 0.9503(4) 0.8468(7) 1. 0 d
F5 F1- 8 f 0. 0.3968(5) 0.3921(8) 1. 0 d
F6 F1- 8 f 0. 0.8890(5) 0.8521(8) 1. 0 d
F7 F1- 8 f 0. 0.8636(5) 0.3616(8) 1. 0 d
F8 F1- 8 f 0. 0.3680(5) 0.9020(9) 1. 0 d
F9 F1- 16 h 0.2919(9) 0.3975(2) 0.4989(8) 1. 0 d
F10 F1- 8 g 0.2038(18) 0.3637(5) 0.25 1. 0 d
F11 F1- 8 g 0.2945(18) 0.8591(5) 0.75 1. 0 d
F12 F1- 4 c 0. 0.4820(7) 0.25 1. 0 d
F13 F1- 4 c 0. 0.9833(7) 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Cr3+ 3.000
F1- -1.000
