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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/1/52/20/1522041.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_1522041
loop_
_publ_author_name
'Toda, K.'
'Teranishi, T.'
'Ye, Z.-G.'
'Sato, M.'
'Hinatsu, Y.'
_publ_section_title
;
 Structural chemistry of new ion-exchangeable tantalates with layered
 perovskite structure: new Dion-Jacobson phase M Ca2 Ta3 O10 (M = alkali
 metal) and Ruddlesden-Popper phase Na2 Ca2 Ta3 O10
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              971
_journal_page_last               982
_journal_volume                  34
_journal_year                    1999
_chemical_formula_sum            'Ca2 Li O10 Ta3'
_chemical_name_systematic        'Li Ca2 (Ta3 O10)'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8515
_cell_length_b                   3.8515
_cell_length_c                   28.339
_cell_volume                     420.382
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Toda_MRBUAC_1999_541.cif
_cod_data_source_block           Ca2Li1O10Ta3
_cod_original_cell_volume        420.3822
_cod_original_formula_sum        'Ca2 Li1 O10 Ta3'
_cod_database_code               1522041
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
y+1/2,x+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
O1 O-2 0 0.5 0 1 0.0
Ta1 Ta+5 0 0 0 1 0.0
Ca1 Ca+2 0 0 0.4236 1 0.0
Ta2 Ta+5 0 0 0.1495 1 0.0
O3 O-2 0 0 0.075 1 0.0
O4 O-2 0 0.5 0.13 1 0.0
Li1 Li+1 0 0.5 0.25 0.5 0.0
O2 O-2 0 0 0.21 1 0.0
