data_global
_amcsd_formula_title 'Ba3Sc(CO3)F7'
loop_
_publ_author_name
'Mercier N'
'Leblanc M'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 50 
_journal_year 1994
_journal_page_first 1862
_journal_page_last 1864
_publ_section_title
;
 A scandium fluorocarbonate, Ba3Sc(CO3)F7
 _cod_database_code 1000361
;
_database_code_amcsd 0010297
_chemical_formula_sum 'Ba3 Sc F7 O3 C'
_cell_length_a 11.519
_cell_length_b 13.456
_cell_length_c 5.974
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 925.968
_exptl_crystal_density_diffrn      4.662
_symmetry_space_group_name_H-M 'C m c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,y,z'
  '1/2-x,1/2+y,z'
  'x,-y,-z'
  '1/2+x,1/2-y,-z'
  'x,y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba1   0.00000   0.09440   0.25000
Ba2   0.22319   0.37986   0.25000
Sc1   0.00000   0.73072   0.25000
F1   0.83900   0.00000   0.00000
F2   0.62070   0.73860  -0.00520
F3   0.00000   0.88510   0.25000
O1   0.00000   0.44160   0.25000
O2  -0.09520   0.58670   0.25000
C1   0.00000   0.53480   0.25000
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 0.00970 0.00910 0.01010 0.00000 0.00000 0.00000
Ba2 0.01077 0.01003 0.01316 -0.00199 0.00000 0.00000
Sc1 0.00790 0.00800 0.00960 0.00000 0.00000 0.00000
F1 0.01320 0.01660 0.01240 0.00000 0.00000 0.00290
F2 0.01330 0.01580 0.01540 -0.00060 -0.00440 -0.00170
F3 0.02200 0.00800 0.02000 0.00000 0.00000 0.00000
O1 0.01800 0.01100 0.04400 0.00000 0.00000 0.00000
O2 0.01300 0.01300 0.05100 0.00210 0.00000 0.00000
C1 0.01000 0.01000 0.02900 0.00000 0.00000 0.00000