data_2012940
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i132
_journal_page_last  i134
_publ_section_title
;
The ordered hydrocerussite-type structure of (PbCO~3~)~2~.BaF~2~
;
loop_
_publ_author_name
  'Weil, Matthias'
_chemical_formula_sum  'C2 Ba F2 O6 Pb2'
_chemical_formula_structural  '(Pb C O3)2 Ba F2'
_chemical_formula_iupac  '(Pb C O3)2 Ba F2'
_chemical_formula_weight  709.74
_symmetry_cell_setting  'trigonal'
_symmetry_space_group_name_H-M  'R -3 m'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'y, x, -z'
  'x-y, -y, -z'
  '-x, -x+y, -z'
  'x+2/3, y+1/3, z+1/3'
  '-y+2/3, x-y+1/3, z+1/3'
  '-x+y+2/3, -x+1/3, z+1/3'
  'y+2/3, x+1/3, -z+1/3'
  'x-y+2/3, -y+1/3, -z+1/3'
  '-x+2/3, -x+y+1/3, -z+1/3'
  'x+1/3, y+2/3, z+2/3'
  '-y+1/3, x-y+2/3, z+2/3'
  '-x+y+1/3, -x+2/3, z+2/3'
  'y+1/3, x+2/3, -z+2/3'
  'x-y+1/3, -y+2/3, -z+2/3'
  '-x+1/3, -x+y+2/3, -z+2/3'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-y, -x, z'
  '-x+y, y, z'
  'x, x-y, z'
  '-x+2/3, -y+1/3, -z+1/3'
  'y+2/3, -x+y+1/3, -z+1/3'
  'x-y+2/3, x+1/3, -z+1/3'
  '-y+2/3, -x+1/3, z+1/3'
  '-x+y+2/3, y+1/3, z+1/3'
  'x+2/3, x-y+1/3, z+1/3'
  '-x+1/3, -y+2/3, -z+2/3'
  'y+1/3, -x+y+2/3, -z+2/3'
  'x-y+1/3, x+2/3, -z+2/3'
  '-y+1/3, -x+2/3, z+2/3'
  '-x+y+1/3, y+2/3, z+2/3'
  'x+1/3, x-y+2/3, z+2/3'
_cell_length_a  5.1865(4)
_cell_length_b  5.1865(4)
_cell_length_c  23.4881(8)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  547.18(6)
_cell_formula_units_Z  3
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  6.462
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Ba 0.0000 0.0000 0.0000 0.0166(3) Uani d S 1 . . Ba
  Pb 0.0000 0.0000 0.215633(15) 0.0106(2) Uani d S 1 . . Pb
  F 0.0000 0.0000 0.3101(3) 0.0258(19) Uani d S 1 . . F
  O 0.1435(5) 0.2871(10) 0.5694(2) 0.0135(9) Uani d S 1 . . O
  C 0.0000 0.0000 0.5705(5) 0.013(2) Uani d S 1 . . C
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
  Ba 0.0210(4) 0.0210(4) 0.0078(4) 0.01049(18) 0.000 0.000
  Pb 0.0115(2) 0.0115(2) 0.0089(3) 0.00573(12) 0.000 0.000
  F 0.036(3) 0.036(3) 0.005(3) 0.0181(15) 0.000 0.000
  O 0.0102(15) 0.006(2) 0.023(2) 0.0032(10) 0.0007(9) 0.0013(17)
  C 0.018(4) 0.018(4) 0.003(4) 0.0089(19) 0.000 0.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ba O 31 2.850(5) y
  Ba O 7_444 2.850(5) ?
  Ba O 32_445 2.850(5) ?
  Ba O 8_554 2.850(5) ?
  Ba O 33_545 2.850(5) ?
  Ba O 9_454 2.850(5) ?
  Ba F 13_444 3.0438(13) y
  Ba F 25 3.0438(13) ?
  Ba F 13_554 3.0438(13) ?
  Ba F 25_445 3.0438(13) ?
  Ba F 13_544 3.0438(13) ?
  Ba F 25_455 3.0438(13) ?
  Pb F . 2.219(7) y
  Pb O 13_444 2.6456(10) y
  Pb O 15_554 2.6456(10) ?
  Pb O 14_544 2.6456(10) ?
  Pb O 14_554 2.6456(10) ?
  Pb O 15_444 2.6456(10) ?
  Pb O 13_544 2.6456(10) ?
  Pb O 32_445 3.262(5) y
  Pb O 31 3.262(5) ?
  Pb O 33_545 3.262(5) ?
  F Ba 7 3.0438(13) ?
  F Ba 7_445 3.0438(13) ?
  F Ba 7_455 3.0438(13) ?
  F O 20_556 3.110(8) ?
  F O 21_556 3.110(8) ?
  F O 19_556 3.110(8) ?
  F O 13_444 3.129(5) ?
  F O 15_554 3.129(5) ?
  F O 14_544 3.129(5) ?
  F O 14_554 3.129(5) ?
  F O 15_444 3.129(5) ?
  F O 13_544 3.129(5) ?
  F F 31 3.187(5) ?
  F F 31_445 3.187(5) ?
  F F 31_545 3.187(5) ?
  F C 13_444 3.450(6) ?
  F C 13_554 3.450(6) ?
  F C 13_544 3.450(6) ?
  F Pb 31 4.464(5) ?
  F Pb 31_445 4.464(5) ?
  F Pb 31_545 4.464(5) ?
  F O 14_444 4.623(5) ?
  F O 13_554 4.623(5) ?
  F O 15_544 4.623(5) ?
  F O 19_666 4.999(6) ?
  F O 21_546 4.999(6) ?
  F O 20_456 4.999(6) ?
  F O 21_656 4.999(6) ?
  O C . 1.290(5) ?
  C O 2 1.290(5) y
  C O 3 1.290(5) ?