#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (Thu 18 de Feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/82/1008267.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
loop_
_publ_author_name
'Bochu, B'
'Buevoz, J L'
'Chenavas, J'
'Collomb, A'
'Joubert, J C'
'Marezio, M'
_publ_section_title
;
Bond lengths in (Ca Mn₃) (Mn₄) O₁₂. A new Jahn-Teller distortion
of Mn³⁺ octahedra
;
_journal_coden_ASTM              SSCOA4
_journal_name_full               'Solid State Communications'
_journal_page_first              133
_journal_page_last               138
_journal_paper_doi               10.1016/0038-1098(80)90668-7
_journal_volume                  36
_journal_year                    1980
_chemical_formula_structural     'CA MN7 O12'
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_name_systematic
;
CALCIUM HEXAMANGANESE(III) MANGANESE(IV) DODECAOXIDE
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.4414(4)
_cell_length_b                   10.4414(4)
_cell_length_c                   6.3433(4)
_cell_volume                     598.9
_refine_ls_R_factor_all          0.036
_cod_original_sg_symbol_H-M      'R -3 H'
_cod_database_code               1008267
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Mn3+ 3.000
Mn4+ 4.000
O2- -2.000
