#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/24/2002414.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_2002414
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Bluhm, K'
_publ_section_title
;
Weitere magnetische Untersuchungen an Ti(3-x) M(x) O5 -Phasen (M= Al3+,
Fe2+, Mn2+, Mg2+) mit einem Beitrag ueber Cr Ti2 O5
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              28
_journal_page_last               34
_journal_paper_doi               10.1002/zaac.19885580103
_journal_volume                  558
_journal_year                    1988
_chemical_formula_structural     'Cr Ti2 O5'
_chemical_formula_sum            'Cr O5 Ti2'
_chemical_name_systematic        'Chromium titanium oxide (1/2/5)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.61(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0501(35)
_cell_length_b                   5.0272(21)
_cell_length_c                   7.0632(16)
_cell_volume                     331.8
_refine_ls_R_factor_all          0.061
_cod_database_code               2002414
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+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
Ti1 Ti4+ 8 f 0.1297(2) 0.5013(13) 0.2196(3) 1. 0 d
Cr1 Cr3+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 f 0.190(1) 0.839(2) 0.656(1) 1. 0 d
O2 O2- 8 f 0.418(1) 0.843(2) 0.056(2) 1. 0 d
O3 O2- 4 e 0. 0.805(3) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 3.500
Cr3+ 3.000
O2- -2.000
