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#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000471.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_1000471
loop_
_publ_author_name
'Mercier, N'
'Leblanc, M'
_publ_section_title
;
Crystal growth and structures of rare earth fluorocarbonates: I.
Structures of Ba Sm (C O3)2 F and Ba3 La2 (C O3)5 F2: revision of the
corresponding huanghoite and cebaite type structures
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              195
_journal_page_last               205
_journal_volume                  30
_journal_year                    1993
_chemical_compound_source        synthetic
_chemical_formula_structural     'Ba3 La2 (C O3)5 F2'
_chemical_formula_sum            'C5 Ba3 F2 La2 O15'
_chemical_name_mineral           'Cebaite (La)'
_chemical_name_systematic
;
Tribarium dilanthanum pentakis(carbonate) difluoride
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.96(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.47198(600)
_cell_length_b                   5.098(2)
_cell_length_c                   13.325(3)
_cell_volume                     1453.1
_refine_ls_R_factor_all          0.022
_cod_original_formula_sum        'Ba3 F2 La2 O15'
_cod_database_code               1000471
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
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
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 4 i 0.1926(1) 0. 0.6005(1) 1. 0 d
Ba3 Ba2+ 2 d 0. 0.5 0.5 1. 0 d
Ba4 Ba2+ 4 i 0.3134(1) 0. 0.9049(1) 1. 0 d
La1 La3+ 4 i 0.1053(1) 0. 0.2880(1) 1. 0 d
La2 La3+ 4 i 0.4000(1) 0. 0.1851(1) 1. 0 d
F1 F1- 4 i 0.1259(2) 0. 0.1121(3) 1. 0 d
F2 F1- 4 i 0.4268(2) 0. 0.0141(2) 1. 0 d
O1 O2- 8 j 0.0127(1) 0.2815(6) 0.1863(2) 1. 0 d
O2 O2- 8 j 0.1213(1) 0.2810(6) 0.4425(2) 1. 0 d
O3 O2- 4 i 0.0097(2) 0. 0.3871(3) 1. 0 d
O4 O2- 8 j 0.2159(1) 0.2170(6) 0.2753(2) 1. 0 d
O5 O2- 4 i 0.3063(2) 0. 0.2812(3) 1. 0 d
O6 O2- 4 i 0.4005(2) 0. 0.7666(3) 1. 0 d
O7 O2- 8 j 0.0779(1) 0.2193(6) 0.6579(2) 1. 0 d
O8 O2- 4 i 0.1030(2) 0. 0.8687(3) 1. 0 d
O9 O2- 8 j 0.1897(1) 0.2205(6) 0.9172(2) 1. 0 d
O10 O2- 4 i 0.2940(2) 0. 0.4967(3) 1. 0 d
C1 C4+ 4 i 0.5416(2) 0. 0.1997(3) 1. 0 d
C2 C4+ 4 i 0.2467(2) 0. 0.2757(4) 1. 0 d
C3 C4+ 4 i 0.0486(2) 0. 0.6452(4) 1. 0 d
C4 C4+ 4 i 0.1612(2) 0. 0.9036(4) 1. 0 d
C5 C4+ 4 i 0.3496(2) 0. 0.5397(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
La3+ 3.000
F1- -1.000
O2- -2.000
C4+ 4.000
