#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000450.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_1000450
_chemical_name_systematic          'Trisodium europium tricarbonate'
_chemical_formula_structural       'Na3 Eu (C O3)3'
_chemical_formula_sum              'Eu Na3 O9'
_publ_section_title
;
Structural and optical investigations of sodium europium carbonate Na3
Eu (C O3)3
;
loop_
_publ_author_name
  'Mercier, N'
  'Leblanc, M'
  'Antic-Fidancev, E'
  'Lemaitre-Blaise, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    132
_journal_year                      1997
_journal_page_first                33
_journal_page_last                 40
_cell_length_a                     9.942(2)
_cell_length_b                     11.024(3)
_cell_length_c                     7.147(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       783.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'A m a 2'
_symmetry_Int_Tables_number        40
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2-x,y,z'
  '1/2+x,-y,z'
  'x,1/2+y,1/2+z'
  '-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  Eu3+   3.000
  C4+    4.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Na1   Na1+   4 b 0.25 0.7926(1) 0.0019(8) 1.  0 d
  Na2   Na1+   4 a 0. 0. 0.0667(3) 1.  0 d
  Na3   Na1+   4 b 0.25 0.0180(2) 0.3874(3) 1.  0 d
  Eu1   Eu3+   4 b 0.25 0.72838(1) 0.5 1.  0 d
  C1    C4+    8 c -0.0011(3) 0.2039(2) 0.3259(4) 1.  0 d
  C2    C4+    4 b 0.25 0.0122(3) 0.7714(5) 1.  0 d
  O1    O2-    4 b 0.25 0.1158(3) 0.6924(4) 1.  0 d
  O2    O2-    8 c 0.1131(2) 0.1648(2) 0.2662(3) 1.  0 d
  O3    O2-    8 c 0.1093(2) 0.8586(2) 0.2991(3) 1.  0 d
  O4    O2-    4 b 0.25 0.4133(3) 0.1790(5) 1.  0 d
  O5    O2-    8 c 0.0101(2) 0.1969(2) -0.0830(4) 1.  0 d
  O6    O2-    4 b 0.25 0.0096(3) -0.0444(4) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Na1   0.0118(5) 0. 0. 0.0067(4) 0.0024(20) 0.0094(5)
  Na2   0.0166(8) -0.0012(6) 0. 0.0124(6) 0. 0.0209(8)
  Na3   0.0137(7) 0. 0. 0.0102(6) 0.0022(6) 0.0170(7)
  Eu1   0.0070(5) 0. 0. 0.0061(5) 0.00045(9) 0.0077(5)
  C1    0.0093(8) -0.0007(7) 0.0016(7) 0.0104(8) .0000(6) 0.0086(7)
  C2    0.0137(13) 0. 0. 0.007(1) -0.0022(9) 0.0125(13)
  O1    0.0285(15) 0. 0. 0.0094(10) 0.0020(8) 0.0118(10)
  O2    0.0075(6) 0.0024(6) 0.0028(5) 0.0158(7) 0.0015(6) 0.0142(7)
  O3    0.0095(7) -0.0029(6) -0.0034(6) 0.0119(7) 0.0046(6) 0.0217(9)
  O4    0.0276(15) 0. 0. 0.0111(10) -0.0040(9) 0.0148(11)
  O5    0.0140(8) -0.0034(7) -0.0046(7) 0.0164(8) 0.0108(7) 0.0222(9)
  O6    0.0206(13) 0. 0. 0.0114(9) 0.0019(7) 0.0097(8)
_refine_ls_R_factor_all            0.019
_cod_database_code 1000450