data_global
_amcsd_formula_title 'Ba2 F3 O6 Y'
loop_
_publ_author_name
'Mercier N'
'Leblanc M'
_journal_name_full 'European Journal of Solid State and Inorganic Chemistry'
_journal_volume 28 
_journal_year 1991
_journal_page_first 727
_journal_page_last 735
_publ_section_title
;
 Synthesis and crystal structure of fluorocarbonates
 Ba2M(CO3)2F3 (M=Y,Gd)
 _cod_database_code 1000330
;
_database_code_amcsd 0012543
_chemical_formula_sum 'Ba2 Y F3 O6 C2'
_cell_length_a 9.458
_cell_length_b 6.966
_cell_length_c 11.787
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 776.580
_exptl_crystal_density_diffrn      4.624
_symmetry_space_group_name_H-M 'P b c n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba1   0.62050   0.23810   0.42870
Y1   0.00000   0.27320   0.25000
F1   0.59450   0.84890   0.42110
F2   0.00000   0.60190   0.25000
O1   0.18650   0.04400   0.21850
O2   0.09020   0.01940   0.38780
O3   0.29890   0.87930   0.35530
C1   0.19300   0.97740   0.32040
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
Ba1 0.00920 0.00760 0.00640 -0.00050 0.00030 -0.00040
Y1 0.00590 0.00720 0.00550 0.00000 -0.00020 0.00000
F1 0.01300 0.01040 0.00880 -0.00420 -0.00190 -0.00070
F2 0.01500 0.01140 0.00860 0.00000 0.00760 0.00000
O1 0.01670 0.01550 0.00470 0.00750 0.00090 -0.00310
O2 0.00940 0.00990 0.01400 -0.00060 0.00600 0.00160
O3 0.00970 0.01930 0.01210 0.00890 -0.00030 0.00260