#------------------------------------------------------------------------------
#$Date: 2016-03-09 13:30:17 +0100 (Wed 09 de Mar de 2016) $
#$Revision: 178049 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/06/2300612.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300612
loop_
_publ_author_name
'Lutterotti, L.'
'Scardi, P.'
_publ_section_title
;
 Simultaneous Structure and Size-Strain Refinement by the Rietveld Method
;
_journal_coden_ASTM              JACGAR
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              246
_journal_page_last               252
_journal_paper_doi               10.1107/S0021889890002382
_journal_volume                  23
_journal_year                    1990
_chemical_formula_sum            'O2 Zr'
_chemical_name_common            'tetragonal zirconia'
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.5961(2)
_cell_length_b                   3.5961(2)
_cell_length_c                   5.1770(4)
_cell_volume                     66.949(7)
_refine_ls_R_factor_all          0.077
_cod_data_source_file            tPSZ.cif
_cod_data_source_block           phase_T-PSZ
_cod_original_sg_symbol_H-M      P42/nmc
_cod_original_formula_sum        'Zr1 O2'
_cod_database_code               2300612
loop_
_symmetry_equiv_pos_as_xyz
'-y, -x, -z'
'y, x, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-x, -y, z'
'x, y, z'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Zr1 Zr4+ 1.0 0 0 0 0.18(2)
O1 O2- 1.0 0 0.5 0.203(1) 0.86(9)
