#------------------------------------------------------------------------------
#$Date: 2015-07-08 16:31:18 +0300 (Wed, 08 Jul 2015) $
#$Revision: 141110 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/11/4031172.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_4031172
loop_
_publ_author_name
'Ruiz, A.I.'
'Veiga, M.L.'
'Lopez, M.L.'
'Pico, C.'
_publ_section_title
;
 Structural and electrical characterisation of the series La1.33 Nax Mnx
 Ti2-x O6
;
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              659
_journal_page_last               664
_journal_volume                  2000
_journal_year                    2000
_chemical_formula_sum            'La1.33 Mn0.66 Na0.66 O6 Ti1.34'
_chemical_name_systematic        '(La1.33 Na0.66) (Mn0.66 Ti1.34) O6'
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.5055
_cell_length_b                   5.5055
_cell_length_c                   13.4618
_cell_volume                     353.368
_citation_journal_id_ASTM        EJICFO
_cod_data_source_file            Ruiz_EJICFO_2000_1085.cif
_cod_data_source_block           La1.33Mn0.66Na0.66O6Ti1.34
_cod_database_code               4031172
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z+1/2
-x,-x+y,-z+1/2
x-y,-y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z-1/2
x,x-y,z-1/2
-x+y,y,z-1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+5/6
-x+2/3,-x+y+1/3,-z+5/6
x-y+2/3,-y+1/3,-z+5/6
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z-1/6
x+2/3,x-y+1/3,z-1/6
-x+y+2/3,y+1/3,z-1/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+7/6
-x+1/3,-x+y+2/3,-z+7/6
x-y+1/3,-y+2/3,-z+7/6
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ti1 Ti+4 0 0 0 0.67 0.0
O1 O-2 0.4695 0 0.25 1 0.0
Mn1 Mn+3 0 0 0 0.33 0.0
Na1 Na+1 0 0 0.25 0.33 0.0
La1 La+3 0 0 0.25 0.665 0.0
