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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/1/52/10/1521061.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_1521061
loop_
_publ_author_name
'Fukuoka, H.'
'Isami, T.'
'Yamanaka, S.'
_publ_section_title
;
 Crystal structure of a layered perovskite niobate K Ca2 Nb3 O10
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              40
_journal_page_last               45
_journal_volume                  151
_journal_year                    2000
_chemical_formula_sum            'Ca2 K Nb3 O10'
_chemical_name_systematic        'K Ca2 (Nb3 O10)'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8802
_cell_length_b                   29.508
_cell_length_c                   7.714
_cell_volume                     883.229
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Fukuoka_JSSCBI_2000_1878.cif
_cod_data_source_block           Ca2K1Nb3O10
_cod_original_cell_volume        883.2294
_cod_original_formula_sum        'Ca2 K1 Nb3 O10'
_cod_database_code               1521061
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,-z
-x,y,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y,z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z-1/2
-x+1/2,y+1/2,z
x+1/2,-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
O6 O-2 0 0.139 0.25 1 0.0
O5 O-2 0 0.1205 0.75 1 0.0
Ca2 Ca+2 0.5 0.0751 0.25 1 0.0
Nb1 Nb+5 0 0 0.5 1 0.0
O1 O-2 0.131 0.0117 0.75 0.5 0.0
O4 O-2 0.5 0.1295 0.507 1 0.0
O7 O-2 0 0.2024 0.5376 1 0.0
Nb2 Nb+5 0 0.14381 0.5045 1 0.0
Ca1 Ca+2 0.5 0.0736 0.75 1 0.0
K1 K+1 0 0.258 0.25 1 0.0
O3 O-2 0 0.0637 0.459 1 0.0
O2 O-2 0.5 0.003 0.555 0.5 0.0
