#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/12/7221273.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_7221273
loop_
_publ_author_name
'Battle, P.D.'
'Vente, J.F.'
'Blundell, S.J.'
'Coldea, A.I.'
'Spring, L.E.'
'Cussen, E.J.'
'Singleton, J.'
'Rosseinsky, M.J.'
_publ_section_title
;
 Crystal structure and electronic properties of Ca4 Mn2 Ti O9.93, an n=3
 Ruddlesden-Popper compound
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              160
_journal_page_last               167
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'Ca4 Mn2 O9.926 Ti'
_chemical_name_systematic        'Ca4 Mn2 Ti O9.926'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.31411
_cell_length_b                   5.31148
_cell_length_c                   26.9138
_cell_volume                     759.663
_citation_journal_id_ASTM        JMACEP
_cod_data_source_file            Battle_JMACEP_2001_1394.cif
_cod_data_source_block           Ca4Mn2O9.926Ti1
_cod_original_cell_volume        759.6632
_cod_original_formula_sum        'Ca4 Mn2 O9.926 Ti1'
_cod_database_code               7221273
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z
x,-y-1/2,z-1/2
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 0.5 0 0.402 0.0
O5 O-2 0.2874 0.2909 -0.0086 1 0.0
O1 O-2 0.4425 0.0017 0.06987 1 0.0
Ti2 Ti+4 0.4992 0.0011 0.14111 0.299 0.0
O3 O-2 0.7809 0.221 0.13265 0.963 0.0
Mn2 Mn+3 0.4992 0.0011 0.14111 0.701 0.0
O4 O-2 0.2178 0.779 0.14743 1 0.0
Ca1 Ca+2 0.5011 0.4792 0.07 1 0.0
Ca2 Ca+2 -0.0036 0.013 0.20432 1 0.0
Mn1 Mn+3 0 0.5 0 0.598 0.0
O2 O-2 0.5432 -0.0124 0.21117 1 0.0
