#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008267.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_1008267
_chemical_name_systematic
;
CALCIUM HEXAMANGANESE(III) MANGANESE(IV) DODECAOXIDE
;
_chemical_formula_structural       'CA MN7 O12'
_chemical_formula_sum              'Ca Mn7 O12'
_publ_section_title
;
Bond lengths in (Ca Mn~3~) (Mn~4~) O~12~. A new Jahn-Teller distortion
of Mn^3+^ octahedra
;
loop_
_publ_author_name
  'Bochu, B'
  'Buevoz, J L'
  'Chenavas, J'
  'Collomb, A'
  'Joubert, J C'
  'Marezio, M'
_journal_name_full                 'Solid State Communications'
_journal_coden_ASTM                SSCOA4
_journal_volume                    36
_journal_year                      1980
_journal_page_first                133
_journal_page_last                 138
_cell_length_a                     10.4414(4)
_cell_length_b                     10.4414(4)
_cell_length_c                     6.3433(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       598.9
_cell_formula_units_Z              3
_symmetry_space_group_name_H-M     'R -3 H'
_symmetry_Int_Tables_number        148
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Mn3+   3.000
  Mn4+   4.000
  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
  Ca1   Ca2+   3 a 0. 0. 0. 1.  0 d
  Mn1   Mn3+   9 e 0.5 0. 0. 1.  0 d
  Mn2   Mn3+   9 d 0.5 0. 0.5 1.  0 d
  Mn3   Mn4+   3 b 0. 0. 0.5 1.  0 d
  O1    O2-   18 f 0.2226(5) 0.2731(5) 0.0814(5) 1.  0 d
  O2    O2-   18 f 0.34219(5) 0.5221(4) 0.3410(8) 1.  0 d
_refine_ls_R_factor_all            0.036