#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011430.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_2011430
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1177
_journal_page_last  1178
_publ_section_title
;
Na~3~Ca~2~TaO~6~, a rock-salt superstructure phase with a fully
ordered cation arrangement
;
_space_group_IT_number           70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_[local]_cod_cif_authors_sg_H-M  'F d d d'
loop_
_publ_author_name
  'Yamane, Hisanori'
  'Takahashi, Hiroki'
  'Kajiwara, Takashi'
  'Shimada, Masahiko'
_chemical_name_common  'sodium calcium tantalate'
_chemical_formula_sum  'Ca2 Na3 O6 Ta'
_chemical_formula_structural  'Na3 Ca2 Ta O6'
_chemical_formula_iupac  'Na3 Ca2 Ta O6'
_chemical_formula_weight  426.08
_symmetry_cell_setting  'Orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+3/4, -y+3/4, z'
  '-x+3/4, y, -z+3/4'
  'x, -y+3/4, -z+3/4'
  'x, y+1/2, z+1/2'
  '-x+3/4, -y+5/4, z+1/2'
  '-x+3/4, y+1/2, -z+5/4'
  'x, -y+5/4, -z+5/4'
  'x+1/2, y, z+1/2'
  '-x+5/4, -y+3/4, z+1/2'
  '-x+5/4, y, -z+5/4'
  'x+1/2, -y+3/4, -z+5/4'
  'x+1/2, y+1/2, z'
  '-x+5/4, -y+5/4, z'
  '-x+5/4, y+1/2, -z+3/4'
  'x+1/2, -y+5/4, -z+3/4'
  '-x, -y, -z'
  'x-3/4, y-3/4, -z'
  'x-3/4, -y, z-3/4'
  '-x, y-3/4, z-3/4'
  '-x, -y+1/2, -z+1/2'
  'x-3/4, y-1/4, -z+1/2'
  'x-3/4, -y+1/2, z-1/4'
  '-x, y-1/4, z-1/4'
  '-x+1/2, -y, -z+1/2'
  'x-1/4, y-3/4, -z+1/2'
  'x-1/4, -y, z-1/4'
  '-x+1/2, y-3/4, z-1/4'
  '-x+1/2, -y+1/2, -z'
  'x-1/4, y-1/4, -z'
  'x-1/4, -y+1/2, z-3/4'
  '-x+1/2, y-1/4, z-3/4'
_cell_length_a  6.5948(17)
_cell_length_b  9.493(3)
_cell_length_c  19.640(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1229.5(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  4.604
_diffrn_ambient_temperature  298(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Na1  .1250  .1250  .46177(10)  .0110(4) Uani d S 1 . . Na
  Na2  .1250  .1250  .6250  .0138(6) Uani d S 1 . . Na
  Ca  .1250  .1250  .29439(5)  .0088(2) Uani d S 1 . . Ca
  Ta  .1250  .1250  .1250  .00649(12) Uani d S 1 . . Ta
  O1  .3407(4)  .1287(3)  .05153(14)  .0094(5) Uani d . 1 . . O
  O2  .1250  .3369(4)  .1250  .0102(7) Uani d S 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Na1  .0123(11)  .0091(10)  .0117(10)  -.003(3)  .000  .000
  Na2  .0108(14)  .0202(17)  .0106(14)  .000  .000  .000
  Ca  .0105(5)  .0070(5)  .0088(5)  .0028(13)  .000  .000
  Ta  .00736(17)  .00529(17)  .00683(17)  .000  .000  .000
  O1  .0100(12)  .0079(14)  .0105(12)  .0007(13)  .0005(10)  -.0009(11)
  O2  .0112(17)  .0086(17)  .0108(17)  .000  .0003(16)  .000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Na1 O2 21 2.3986(16) yes
  Na1 O2 22_655 2.3986(16) yes
  Na1 O1 25 2.433(3) yes
  Na1 O1 26_565 2.433(3) yes
  Na1 O1 6_545 2.573(3) yes
  Na1 O1 9_455 2.573(3) yes
  Na2 O1 3 2.366(3) yes
  Na2 O1 9_455 2.366(3) yes
  Na2 O1 16_445 2.366(3) yes
  Na2 O1 6_545 2.366(3) yes
  Na2 O2 10_455 2.735(4) yes
  Na2 O2 5_545 2.735(4) yes
  Ca O2 22_655 2.3142(10) yes
  Ca O2 21 2.3142(10) yes
  Ca O1 31_556 2.353(3) yes
  Ca O1 32_556 2.353(3) yes
  Ca O1 11_454 2.361(3) yes
  Ca O1 8_544 2.361(3) yes
  Ta O2 14_445 2.012(4) yes
  Ta O2 . 2.012(4) yes
  Ta O1 14_445 2.027(3) yes
  Ta O1 8_544 2.027(3) yes
  Ta O1 11_454 2.027(3) yes
  Ta O1 . 2.027(3) yes