#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001096.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_1001096
_chemical_name_systematic
;
Triyttrium rhenium(VII) oxide - $-beta temperature of 1173K
;
_chemical_formula_structural       'Y3 Re O8'
_chemical_formula_sum              'O8 Re Y3'
_publ_section_title
;
Les differentes formes cristallines de Y~3~ Re O~8~: Relations avec la
structure fluorine
;
loop_
_publ_author_name
  'Baud, G'
  'Besse, J P'
  'Chevalier, R'
  'Gasperin, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    38
_journal_year                      1981
_journal_page_first                186
_journal_page_last                 191
_cell_length_a                     14.391(10)
_cell_length_b                     7.196(5)
_cell_length_c                     6.045(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  112.08(5)
_cell_volume                       580.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 1 21/a'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Re7+   7.000
  Y3+    3.000
  O2-   -2.000
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
  Re1   Re7+   4 e 0.0874(1) 0.8215(1) 0.7671(1) 1.  0 d
  Y1    Y3+    4 e 0.1684(2) 0.0917(4) 0.3429(4) 1.  0 d
  Y2    Y3+    4 e 0.3029(1) 0.4032(3) 0.7553(4) 1.  0 d
  Y3    Y3+    4 e 0.0505(2) 0.3507(3) 0.7765(4) 1.  0 d
  O1    O2-    4 e 0.3291(13) 0.7032(26) 0.5179(29) 1.  0 d
  O2    O2-    4 e 0.1633(12) 0.3596(25) 0.5252(27) 1.  0 d
  O3    O2-    4 e 0.9766(13) 0.5831(27) 0.8211(29) 1.  0 d
  O4    O2-    4 e 0.2174(12) 0.0403(24) 0.7078(28) 1.  0 d
  O5    O2-    4 e 0.0885(15) 0.9014(32) 0.0618(35) 1.  0 d
  O6    O2-    4 e 0.1676(12) 0.6734(26) 0.8620(28) 1.  0 d
  O7    O2-    4 e 0.0942(14) 0.7293(29) 0.4658(32) 1.  0 d
  O8    O2-    4 e 0.0258(14) 0.9911(29) 0.6826(33) 1.  0 d
_refine_ls_R_factor_all            0.058