#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000439.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_1000439
loop_
_publ_author_name
'Moron, M C'
'Bulou, A'
'Pique, C'
'Fourquet, J L'
_publ_section_title
;
Structural phase transitions in Rb Fe F4: I.Powder and single crystal X-
ray diffraction study of the room temperature phase
;
_journal_coden_ASTM              JCOMEL
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              8269
_journal_page_last               8275
_journal_paper_doi               10.1088/0953-8984/2/42/005
_journal_volume                  2
_journal_year                    1990
_chemical_formula_structural     'Rb (Fe F4)'
_chemical_formula_sum            'F4 Fe Rb'
_chemical_name_systematic        'Rubidium tetrafluoroferrate(III)'
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_Hall  '-P 2b 2a'
_symmetry_space_group_name_H-M   'P m a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6651(13)
_cell_length_b                   7.6316(15)
_cell_length_c                   6.2789(6)
_cell_volume                     367.3
_refine_ls_R_factor_all          0.065
_cod_database_code               1000439
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,-z
-x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,y,z
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
Fe1 Fe3+ 4 a 0. 0. 0. 1. 0 d
Rb1 Rb1+ 4 d 0.25 0.2824(2) 0.5136(5) 1. 0 d
F1 F1- 4 c 0. 0.25 -0.0711(22) 1. 0 d
F2 F1- 4 d 0.25 -0.0093(10) -0.0630(22) 1. 0 d
F3 F1- 8 e 0.0410(9) 0.0497(9) 0.2889(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Rb1+ 1.000
F1- -1.000
