#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/03/1000343.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_1000343
loop_
_publ_author_name
'Mercier, N'
'Taulelle, F'
'Leblanc, M'
_publ_section_title
;
Growth, structure, NMR characterization of a new fluorocarbonate
Na₃La₂(CO₃)₄F
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              609
_journal_page_last               617
_journal_volume                  30
_journal_year                    1993
_chemical_formula_structural     'Na3 La2 (C O3)4 F'
_chemical_formula_sum            'C4 F La2 Na3 O12'
_chemical_name_systematic
;
Trisodium dilanthanum tetracarbonate fluoride
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.083(1)
_cell_length_b                   5.083(1)
_cell_length_c                   23.034(5)
_cell_volume                     515.4
_refine_ls_R_factor_all          0.021
_cod_original_formula_sum        'F La2 Na3 O12'
_cod_database_code               1000343
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
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
La1 0.0063(1) 0.00315(5) 0. 0.0063(1) 0. 0.0063(1)
Na1 0.016(1) 0.0080(5) 0. 0.016(1) 0. 0.009(1)
Na2 0.017(1) 0.0085(5) 0. 0.017(1) 0. 0.022(2)
C1 0.011(1) 0.0055(5) 0. 0.011(1) 0. 0.005(2)
C2 0.007(1) 0.0035(5) 0. 0.007(1) 0. 0.006(2)
F1 0.024(2) 0.012(1) 0. 0.024(2) 0. 0.007(2)
O1 0.012(2) 0.0043(66) -0.002(1) 0.009(1) -0.0012(6) 0.013(1)
O2 0.010(1) 0.0025(5) -0.001(2) 0.005(1) -0.002(4) 0.017(1)
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
La1 La3+ 4 f 0.3333 0.6667 0.1454(1) 1. 0 d
Na1 Na1+ 2 b 0. 0. 0.25 1. 0 d
Na2 Na1+ 4 f 0.3333 0.6667 0.5221(2) 1. 0 d
C1 C4+ 4 e 0. 0. 0.0632(2) 1. 0 d
C2 C4+ 4 f 0.3333 0.6667 0.6768(3) 1. 0 d
F1 F1- 2 c 0.3333 0.6667 0.25 1. 0 d
O1 O2- 24 l 0.096(1) 0.286(1) 0.0620(2) 0.5 0 d
O2 O2- 12 k 0.1883(3) 0.3766(6) 0.6761(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Na1+ 1.000
C4+ 4.000
F1- -1.000
O2- -2.000
