data_1000321
_chemical_name_systematic          'Barium copper carbonate difluoride'
_chemical_formula_structural       'Ba Cu (C O3) F2'
_chemical_formula_sum              'Ba Cu F2 O3'
_publ_section_title
;
Existence of 3d transition metal fluorocarbonates: synthesis,
characterization of BaM(CO~3~)F~2~ (M=Mn, Cu) and crystal structure of
BaCu(CO~3~)F~2~
;
loop_
_publ_author_name
  'Mercier, N'
  'Leblanc, M'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    30
_journal_year                      1993
_journal_page_first                217
_journal_page_last                 225
_cell_length_a                     4.889(1)
_cell_length_b                     8.539(3)
_cell_length_c                     9.588(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       400.3
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-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'
  '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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cu2+   2.000
  F1-   -1.000
  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
  Ba1   Ba2+   4 a 0. 0. 0. 1.  0 d
  Cu1   Cu2+   4 c 0. 0.6646(1) 0.25 1.  0 d
  F1    F1-    8 f 0. 0.6650(3) 0.0512(2) 1.  0 d
  C1    C4+    8 g 0.043(1) 0.3351(7) 0.25 0.5  0 d
  O1    O2-    8 g 0.036(1) 0.1918(4) 0.25 0.5  0 d
  O2    O2-    8 g 0.3011(8) 0.3668(4) 0.25 0.5  0 d
  O3    O2-    8 g 0.1354(8) 0.4458(4) 0.25 0.5  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
  Ba1   0.0220(1) 0. 0. 0.0100(2) 0.0001(1) 0.0075(1)
  Cu1   0.0086(2) 0. 0. 0.0080(2) 0. 0.0074(2)
  F1    0.0185(7) 0. 0. 0.0190(7) -0.0012(9) 0.0095(7)
  C1    0.017(5) 0.003(2) 0. 0.010(2) 0. 0.011(2)
  O1    0.009(5) -0.001(1) 0. 0.007(2) 0. 0.016(2)
  O2    0.008(2) -0.001(1) 0. 0.009(2) 0. 0.012(2)
  O3    0.008(2) -0.003(2) 0. 0.006(2) 0. 0.018(2)
_refine_ls_R_factor_all            0.017