#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/42/8104269.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_8104269
loop_
_publ_author_name
'Pauling, L.'
'Sturdivant, J.H.'
_publ_section_title
;
 The crystal structure of brookite
;
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, 
Kristallchemie (-144,1977)
;
_journal_page_first              239
_journal_page_last               256
_journal_volume                  68
_journal_year                    1928
_chemical_formula_sum            'O2 Ti'
_chemical_name_systematic        'Ti O2'
_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            8
_cell_length_a                   9.185
_cell_length_b                   5.447
_cell_length_c                   5.145
_cell_volume                     257.408
_citation_journal_id_ASTM        ZEKGAX
_cod_data_source_file            Pauling_ZEKGAX_1928_1206.cif
_cod_data_source_block           O2Ti1
_cod_original_cell_volume        257.4079
_cod_original_formula_sum        'O2 Ti1'
_cod_database_code               8104269
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
O2 O-2 0.23 0.105 0.535 1 0.0
O1 O-2 0.01 0.155 0.18 1 0.0
Ti1 Ti+4 0.127 0.113 0.873 1 0.0
