#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1006023.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_1006023
_chemical_name_systematic          'Tricalcium titanium diiron(III) oxide'
_chemical_formula_structural       'Ca3 Ti Fe2 O8'
_chemical_formula_sum              'Ca3 Fe2 O8 Ti'
_publ_section_title
;
Perovskite Threefold Superlattices: A Structure Determination of the
A~3~ M~3~ O~8~ Phase
;
loop_
_publ_author_name
  'Rodriguez=Carvajal, J'
  'Vallet=Regi, M'
  'Gonzalez=Calbet, J M'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    24
_journal_year                      1989
_journal_page_first                423
_journal_page_last                 430
_cell_length_a                     5.5295(3)
_cell_length_b                     11.2045(6)
_cell_length_c                     5.4379(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       336.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P c m 21'
_symmetry_Int_Tables_number        26
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe3+   3.000
  Ti4+   4.000
  Ca2+   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
  Fe1   Fe3+   2 a 0.309(2) 0. 0.050(2) 1.  0 d
  Ti1   Ti4+   4 c 0.258(1) 0.3303(5) 0. 0.5  0 d
  Fe2   Fe3+   4 c 0.258(1) 0.3303(5) 0. 0.5  0 d
  Ca1   Ca2+   2 b 0.234(2) 0.5 0.486(4) 1.  0 d
  Ca2   Ca2+   4 c 0.225(1) 0.1884(5) 0.526(3) 1.  0 d
  O1    O2-    2 a 0.398(6) 0. 0.410(6) 1.  0 d
  O2    O2-    2 b 0.316(5) 0.5 -0.010(7) 1.  0 d
  O3    O2-    4 c 0.169(3) 0.144(2) -0.018(5) 1.  0 d
  O4    O2-    4 c -0.010(5) 0.353(2) 0.227(7) 1.  0 d
  O5    O2-    4 c 0.469(5) 0.300(2) 0.281(6) 1.  0 d
_refine_ls_R_factor_all            0.1281
_cod_database_code 1006023