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#$Date: 2015-07-10 12:08:43 +0200 (vie 10 de jul de 2015) $
#$Revision: 141712 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/15/1521500.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_1521500
loop_
_publ_author_name
'Levin, I.'
'Bendersky, L.A.'
'Cline, J.P.'
'Roth, R.S.'
'Vanderah, T.A.'
_publ_section_title
;
 Octahedral tilting and cation ordering in perovskite-like Ca4 Nb2 O9 = 3
 . Ca (Ca1/3 Nb2/3) O3 polymorphs
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              43
_journal_page_last               61
_journal_volume                  150
_journal_year                    2000
_chemical_formula_sum            'Ca2.667 Nb1.333 O6'
_chemical_name_systematic        'Ca2 (Ca0.667 Nb0.333) Nb O6'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 124.81
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.56133
_cell_length_b                   5.76733
_cell_length_c                   9.74629
_cell_volume                     256.662
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Levin_JSSCBI_2000_1829.cif
_cod_data_source_block           Ca2.667Nb1.333O6
_cod_original_cell_volume        256.6624
_cod_database_code               1521500
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca1 Ca+2 0.5 0 0 0.667 0.0
Ca2 Ca+2 0.2424 0.0524 0.2534 1 0.0
Nb1 Nb+5 0 0.5 0 1 0.0
O3 O-2 0.7542 0.3078 0.0476 1 0.0
O1 O-2 0.6569 0.9572 0.2577 1 0.0
O2 O-2 0.123 0.2081 0.9399 1 0.0
Nb2 Nb+5 0.5 0 0 0.333 0.0
