/usr/share/avogadro/crystals/oxides/PtO2-beta.cif is in avogadro-data 1.2.0-3.
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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://cod.ibt.lt/cod/cif/1/1008935.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_1008935
_chemical_name_systematic 'Platinum(IV) oxide - $-beta'
_chemical_formula_structural 'Pt O2'
_chemical_formula_sum 'O2 Pt'
_publ_section_title
;
Formation and stability of the platinum and rhodium oxides at high
oxygen pressures and the structures of Pt3 O4, $-beta-Pt O2 and Rh
O2
;
loop_
_publ_author_name
'Muller, O'
'Roy, R'
_journal_name_full 'Journal of the Less-Common Metals'
_journal_coden_ASTM JCOMAH
_journal_volume 16
_journal_year 1968
_journal_page_first 129
_journal_page_last 146
_cell_length_a 4.486
_cell_length_b 4.537
_cell_length_c 3.138
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 63.9
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P n n m'
_symmetry_Int_Tables_number 58
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,z'
'1/2+x,1/2-y,1/2-z'
'1/2-x,1/2+y,1/2-z'
'-x,-y,-z'
'x,y,-z'
'1/2-x,1/2+y,1/2+z'
'1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pt4+ 4.000
O2- -2.000
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
Pt1 Pt4+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 g 0.29 0.31 0. 1. 0 d
_refine_ls_R_factor_all 0.122
_cod_database_code 1008935
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