#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/72/1537224.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_1537224
loop_
_publ_author_name
'Lacks, D.J.'
'Gordon, R.G.'
_publ_section_title
;
 Crystal-structure calculations with distorted ions
;
_journal_name_full
'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
_journal_page_first              2889
_journal_page_last               2908
_journal_volume                  48
_journal_year                    1993
_chemical_formula_sum            'O2 Ti'
_chemical_name_systematic        'Ti O2'
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.291
_cell_length_b                   5.291
_cell_length_c                   6.133
_cell_volume                     148.689
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            Lacks_PRBMDO_1993_1889.cif
_cod_data_source_block           O2Ti1
_cod_original_cell_volume        148.6891
_cod_original_formula_sum        'O2 Ti1'
_cod_database_code               1537224
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z+1/3
-x+y,-x,z+2/3
y,x,-z
-x,-x+y,-z+1/3
x-y,-y,-z+2/3
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
O1 O-2 0.408 0.303 0.215 1 0.0
Ti1 Ti+4 0.453 0 0.3333 1 0.0
