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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/14/1521468.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_1521468
loop_
_publ_author_name
'Kumada, N.'
'Kinomiura, N.'
_publ_section_title
;
 Preparation and crystal structure of a new reduced calcium niobium oxide:
 Ca Nb2 O4
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              671
_journal_page_last               675
_journal_volume                  147
_journal_year                    1999
_chemical_formula_sum            'Ca Nb2 O4'
_chemical_name_systematic        'Ca (Nb2 O4)'
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.054
_cell_length_b                   11.904
_cell_length_c                   5.839
_cell_volume                     351.291
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Kumada_JSSCBI_1999_366.cif
_cod_data_source_block           Ca1Nb2O4
_cod_original_cell_volume        351.2907
_cod_original_formula_sum        'Ca1 Nb2 O4'
_cod_database_code               1521468
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y+1/2,-z
-x,y+1/2,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y-1/2,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 0.6926 0.9965 0.75 1 0.0
O3 O-2 0.986 0.3563 0.25 1 0.0
O2 O-2 0.9925 0.1403 0.25 1 0.0
Nb1 Nb+3 0.65911 0.24615 0.25 1 0.0
Nb2 Nb+3 0.15567 0.25 0.5 1 0.0
O1 O-2 0.4929 0.1381 0.5058 1 0.0
