#------------------------------------------------------------------------------
#$Date: 2017-01-19 03:36:51 +0200 (Thu, 19 Jan 2017) $
#$Revision: 190679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/50/1545065.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_1545065
loop_
_publ_author_name
'Suyama, R.'
'Horiuchi, H.'
'Kume, S.'
_publ_section_title
;
 Structural refinements of ZrO2 and HfO2 treated at 600 C * 6 GPa
;
_journal_name_full               Yogyo-Kyokai-Shi
_journal_page_first              567
_journal_page_last               568
_journal_volume                  95
_journal_year                    1987
_chemical_formula_sum            'O2 Zr'
_chemical_name_common            'ZrO2 ortho I phase'
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0367(1)
_cell_length_b                   5.2546(1)
_cell_length_c                   5.0855(1)
_cell_volume                     134.592(5)
_cod_data_source_file            ZrO2-orthoI.cif
_cod_data_source_block           ZrO2-ortho-I
_cod_original_formula_sum        'Zr O2'
_cod_database_code               1545065
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y, z+1/2'
'x, y, -z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, -y+1/2, -z'
'-x, 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
Zr 1.0 0.2678(4) 0.0337(4) 0.250000 Biso 1.300000 Zr
O1 0.5000 0.090(3) 0.374(4) 0.132(4) Biso 1.180000 O
O2 1.0 0.453(3) 0.750000 0.000000 Biso 0.830000 O
