#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/26/2002667.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_2002667
_chemical_name_systematic          'Iron ditantalate'
_chemical_name_mineral             'Ferrotapiolite'
_chemical_formula_structural       'Fe (Ta2 O6)'
_chemical_formula_sum              'Fe O6 Ta2'
_publ_section_title
;
Hochtemperatursynthese und Kristallchemie der Oxotantalate (Cr2+)0.761
Ta2.095 O6 und Fe Ta2 O6
;
loop_
_publ_author_name
  'Peters, E'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    50
_journal_year                      1995
_journal_page_first                712
_journal_page_last                 716
_cell_length_a                     4.7595(5)
_cell_length_b                     4.7595(5)
_cell_length_c                     9.201(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       208.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 42/m n m'
_symmetry_Int_Tables_number        136
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  'y,x,z'
  '-y,-x,z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '-y,-x,-z'
  'y,x,-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ta5+   5.000
  Fe2+   2.000
  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
  Ta1   Ta5+   4 e 0. 0. 0.33077(4) 1.  0 d
  Fe1   Fe2+   2 a 0. 0. 0. 1.  0 d
  O1    O2-    8 j 0.2938(10) 0.2938(10) 0.3229(6) 1.  0 d
  O2    O2-    4 f 0.3125(14) 0.3125(14) 0. 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ta1   0.01046(14) 0.0008(3) 0. 0.01046(14) 0. 0.0033(2)
  Fe1   0.0111(5) -0.0104(14) 0. 0.0111(5) 0. 0.0020(8)
  O1    0.028(2) -0.004(3) 0.0010(14) 0.028(2) 0.0010(14) 0.014(2)
  O2    0.027(2) .000(3) 0. 0.027(2) 0. 0.011(3)
_refine_ls_R_factor_all            0.034
_cod_database_code 2002667