/usr/share/avogadro/crystals/oxides/La2O3-LanthanumOxide-A.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/2/2002286.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_2002286
_chemical_name_systematic 'Lanthanum oxide - A'
_chemical_formula_structural 'La2 O3'
_chemical_formula_sum 'La2 O3'
_publ_section_title 'Strukturuntersuchungen an La2 O3'
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Schnering, H G von'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume 340
_journal_year 1965
_journal_page_first 232
_journal_page_last 245
_cell_length_a 3.9373
_cell_length_b 3.9373
_cell_length_c 6.1299
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 82.3
_cell_formula_units_Z 1
_symmetry_space_group_name_H-M 'P 63/m m c'
_symmetry_Int_Tables_number 194
_symmetry_cell_setting hexagonal
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-y,x-y,z'
'y-x,-x,z'
'-y,-x,z'
'y-x,y,z'
'x,x-y,z'
'-x,-y,-z'
'y,y-x,-z'
'x-y,x,-z'
'y,x,-z'
'x-y,-y,-z'
'-x,y-x,-z'
'-x,-y,1/2+z'
'y,y-x,1/2+z'
'x-y,x,1/2+z'
'y,x,1/2+z'
'x-y,-y,1/2+z'
'-x,y-x,1/2+z'
'x,y,1/2-z'
'-y,x-y,1/2-z'
'y-x,-x,1/2-z'
'-y,-x,1/2-z'
'y-x,y,1/2-z'
'x,x-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
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
La1 La3+ 4 f 0.3333 0.6667 0.234 0.5 0 d
O1 O2- 2 a 0. 0. 0. 0.5 0 d
O2 O2- 4 f 0.3333 0.6667 0.639 0.5 0 d
_refine_ls_R_factor_all 0.075
_cod_database_code 2002286
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