#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/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
_chemical_name_systematic          'Rubidium tetrafluoroferrate(III)'
_chemical_formula_structural       'Rb (Fe F4)'
_chemical_formula_sum              'F4 Fe Rb'
_publ_section_title
;
Structural phase transitions in Rb Fe F4: I.Powder and single crystal X-
ray diffraction study of the room temperature phase
;
loop_
_publ_author_name
  'Moron, M C'
  'Bulou, A'
  'Pique, C'
  'Fourquet, J L'
_journal_name_full                 'Journal of Physics: Condensed Matter'
_journal_coden_ASTM                JCOMEL
_journal_volume                    2
_journal_year                      1990
_journal_page_first                8269
_journal_page_last                 8275
_cell_length_a                     7.6651(13)
_cell_length_b                     7.6316(15)
_cell_length_c                     6.2789(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       367.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P m a b'
_symmetry_Int_Tables_number        57
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  Fe3+   3.000
  Rb1+   1.000
  F1-   -1.000
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
_refine_ls_R_factor_all            0.065
_cod_database_code 1000439