#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/09/1010912.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_1010912
loop_
_publ_author_name
'Naray-Szabo, S'
_publ_section_title              'Zur Struktur des Baddeleyits Zr O2'
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              414
_journal_page_last               416
_journal_volume                  94
_journal_year                    1936
_chemical_formula_structural     'Zr O2'
_chemical_formula_sum            'O2 Zr'
_chemical_name_mineral           Baddeleyite
_chemical_name_systematic        'Zirconium oxide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 80.53
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.21
_cell_length_b                   5.26
_cell_length_c                   5.37
_cell_volume                     145.2
_cod_database_code               1010912
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
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
Zr1 Zr4+ 2 a 0. 0. 0. 1. 0 d
Zr2 Zr4+ 2 d 0.5 0.5 0. 1. 0 d
O1 O2- 4 e 0.2 0.22 0.21 1. 0 d
O2 O2- 4 e 0.288 0.75 0.21 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr4+ 4.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_code
_cod_related_entry_database
1 4955305 ChemSpider