#------------------------------------------------------------------------------
#$Date: 2016-10-29 10:17:28 +0200 (Sat, 29 Oct 2016) $
#$Revision: 187686 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/54/44/1544410.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_1544410
loop_
_publ_author_name
'Ohtaka, O.'
'Yamanaka, T.'
'Kume, S.'
_publ_section_title
;
 Synthesis and X-ray structural analysis by the Rietveld method of
 orthorhombic hafnia
;
_journal_name_full
'Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi'
_journal_page_first              826
_journal_page_last               827
_journal_volume                  99
_journal_year                    1991
_chemical_formula_sum            'Hf O2'
_chemical_name_common            'HfO2 high-pressure phase'
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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                   10.0172(2)
_cell_length_b                   5.2276(1)
_cell_length_c                   5.0598(1)
_cell_volume                     264.961(9)
_cod_data_source_file            HfO2-Pbca.cif
_cod_data_source_block           HfO2-Pbca
_cod_database_code               1544410
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Hf 1.0 0.8841(2) 0.0344(4) 0.25340(10) Biso 1.000000 Hf
O1 1.0 0.796(3) 0.380(6) 0.138(5) Biso 1.000000 O
O2 1.0 0.977(2) 0.750(10) 0.490(10) Biso 1.000000 O
