#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1000194.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_1000194
_chemical_name_systematic          'Calcium ferrate manganate'
_chemical_formula_structural       'Ca3 Mn3 O8.02'
_chemical_formula_analytical       'Ca3 (Mn0.45 Fe0.55)3 O8.02'
_chemical_formula_sum              'Ca3 Mn3 O8.02'
_publ_section_title
;
The oxygen defect Perovskite Ca~3~ Mn~1.35~ Fe~1.65~ O~8.02~: a highly
frustrated antiferromagnet
;
loop_
_publ_author_name
  'Nguyen, N'
  'Calage, Y'
  'Varret, F'
  'Ferey, G'
  'Caignaert, V'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    53
_journal_year                      1984
_journal_page_first                398
_journal_page_last                 405
_cell_length_a                     5.332(2)
_cell_length_b                     11.13(4)
_cell_length_c                     5.455(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       323.7
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P m 2 a'
_symmetry_Int_Tables_number        28
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  '1/2-x,y,z'
  '1/2+x,y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Mn3+   3.340
  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
  Ca1   Ca2+   2 c 0.25 0.5 0.75 1.  0 d
  Ca2   Ca2+   4 d 0.24 0.183 0.7 0.5  0 d
  Ca3   Ca2+   4 d 0.24 0.834 0.7 0.5  0 d
  Mn1   Mn3+   4 d 0.27 0.332 0.259 0.5  0 d
  Mn2   Mn3+   2 c 0.25 0.665 0.255 1.  0 d
  Mn3   Mn3+   4 d 0.232 0. 0.237 0.5  0 d
  O1    O2-    2 a 0. 0.329 0. 1.  0 d
  O2    O2-    2 a 0. 0.665 0. 1.  0 d
  O3    O2-    2 b 0. 0.33 0.5 1.  0 d
  O4    O2-    2 b 0. 0.66 0.5 1.  0 d
  O5    O2-    2 c 0.25 0.5 0.25 0.7  0 d
  O6    O2-    2 c 0.25 0.17 0.25 1.  0 d
  O7    O2-    2 c 0.25 0.829 0.25 1.  0 d
  O8    O2-    2 a 0. 0.01 0. 1.  0 d
  O9    O2-    2 b 0. 0.01 0.5 0.3  0 d
_refine_ls_R_factor_all            0.062