/usr/share/avogadro/crystals/oxides/Cu2O-Cuprite.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/1/1010941.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_1010941
_chemical_name_systematic 'Copper(I) oxide'
_chemical_name_mineral 'Cuprite'
_chemical_formula_structural 'Cu2 O'
_chemical_formula_sum 'Cu2 O'
_publ_section_title 'Die Kristallstruktur einiger Oxyde I.'
_space_group_IT_number 224
_symmetry_space_group_name_Hall 'P 4n 2 3 -1n'
_symmetry_space_group_name_H-M 'P n -3 m :1'
_[local]_cod_cif_authors_sg_H-M 'P n -3 m S'
loop_
_publ_author_name 'Niggli, P'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM ZEKGAX
_journal_volume 57
_journal_year 1922
_journal_page_first 253
_journal_page_last 299
_cell_length_a 4.26
_cell_length_b 4.26
_cell_length_c 4.26
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 77.3
_cell_formula_units_Z 2
_symmetry_cell_setting cubic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'x,z,y'
'y,z,x'
'z,y,x'
'z,x,y'
'y,x,z'
'x,-y,-z'
'x,-z,-y'
'y,-z,-x'
'z,-y,-x'
'z,-x,-y'
'y,-x,-z'
'-x,y,-z'
'-x,z,-y'
'-y,z,-x'
'-z,y,-x'
'-z,x,-y'
'-y,x,-z'
'-x,-y,z'
'-x,-z,y'
'-y,-z,x'
'-z,-y,x'
'-z,-x,y'
'-y,-x,z'
'1/2-x,1/2-y,1/2-z'
'1/2-x,1/2-z,1/2-y'
'1/2-y,1/2-z,1/2-x'
'1/2-z,1/2-y,1/2-x'
'1/2-z,1/2-x,1/2-y'
'1/2-y,1/2-x,1/2-z'
'1/2-x,1/2+y,1/2+z'
'1/2-x,1/2+z,1/2+y'
'1/2-y,1/2+z,1/2+x'
'1/2-z,1/2+y,1/2+x'
'1/2-z,1/2+x,1/2+y'
'1/2-y,1/2+x,1/2+z'
'1/2+x,1/2-y,1/2+z'
'1/2+x,1/2-z,1/2+y'
'1/2+y,1/2-z,1/2+x'
'1/2+z,1/2-y,1/2+x'
'1/2+z,1/2-x,1/2+y'
'1/2+y,1/2-x,1/2+z'
'1/2+x,1/2+y,1/2-z'
'1/2+x,1/2+z,1/2-y'
'1/2+y,1/2+z,1/2-x'
'1/2+z,1/2+y,1/2-x'
'1/2+z,1/2+x,1/2-y'
'1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
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
Cu1 Cu1+ 4 b 0.25 0.25 0.25 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
_cod_database_code 1010941
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