data_2002519
_chemical_name_systematic          'Tribarium bismuth trioxide trichloride'
_chemical_formula_structural       'Ba3 Bi O3 Cl3'
_chemical_formula_sum              'Ba3 Bi Cl3 O3'
_publ_section_title
;
Eine Tunnelstruktur mit einseitig koordinierten Bi3+ Ionen in Ba3 Bi O3
Cl3
;
loop_
_publ_author_name
  'Lenz, A'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    582
_journal_year                      1990
_journal_page_first                25
_journal_page_last                 29
_cell_length_a                     7.0489(18)
_cell_length_b                     11.9938(73)
_cell_length_c                     12.0886(61)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1022.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Bi3+   3.000
  Ba2+   2.000
  Cl1-  -1.000
  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
  Bi1   Bi3+   4 c 0.0948(2) 0.25 0.1268(1) 1.  0 d
  Ba1   Ba2+   8 d 0.3314(2) 0.5683(1) 0.3872(1) 1.  0 d
  Ba2   Ba2+   4 c 0.1451(3) 0.25 0.5245(2) 1.  0 d
  Cl1   Cl1-   4 c 0.5887(16) 0.75 0.2669(7) 1.  0 d
  Cl2   Cl1-   8 d 0.3902(12) 0.4955(6) 0.1352(7) 1.  0 d
  O1    O2-    8 d 0.428(3) 0.372(2) 0.445(2) 1.  0 d
  O2    O2-    4 c 0.781(3) 0.25 0.500(2) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
  Bi1   1.11(5) 0. -0.04(6) 0.92(3) 0. 0.96(5)
  Ba1   1.36(5) 0.17(4) -0.09(6) 0.81(4) 0.07(4) 1.22(5)
  Ba2   0.77(7) 0. 0.13(7) 1.41(7) 0. 1.86(7)
  Cl1   1.43(26) 0. 0.02(3) 1.29(26) 0. 1.32(30)
  Cl2   2.61(38) -0.89(25) 0.01(25) 2.76(26) -0.15(22) 1.98(25)
  O1    0.77(50) -0.01(47) -0.18(48) 1.56(33) -0.33(47) 1.4(5)
  O2    0.52(62) 0. -0.09(57) 0.64(59) 0. 1.52(65)
_refine_ls_R_factor_all            0.049