data_2002241
_chemical_name_systematic          'Barium vanadium oxide (1/10/15)'
_chemical_formula_structural       'Ba V10 O15'
_chemical_formula_sum              'Ba O15 V10'
_publ_section_title
;
Gemischtvalente Oxovanadate, I. Ein neuer Strukturtyp fuer die
Verbindung Ba V10 O15
;
loop_
_publ_author_name
  'de=Beaulieu, D C'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (33,1978-41,1986)
;
_journal_volume                    35
_journal_year                      1980
_journal_page_first                669
_journal_page_last                 671
_cell_length_a                     9.958
_cell_length_b                     11.618
_cell_length_c                     9.41
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1088.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C c m b'
_symmetry_Int_Tables_number        64
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  '1/2-x,y,1/2+z'
  '1/2+x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,z'
  '1/2+x,-y,1/2-z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,-z'
  '-x,1/2+y,1/2+z'
  'x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,z'
  'x,1/2-y,1/2-z'
  '-x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  V3+    2.800
  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
  V1    V3+   16 g 0.1706 0.2458 0.1101 1.  0 d
  V2    V3+   16 g 0.4099 0.6288 0.3629 1.  0 d
  V3    V3+    8 f 0.1774 0. 0.3617 1.  0 d
  O1    O2-   16 g 0.248 0.119 0.5 1.  0 d
  O2    O2-   16 g 0.589 0.13 0.245 1.  0 d
  O3    O2-    8 e 0.323 0.25 0.25 1.  0 d
  O4    O2-    8 f 0.345 0. 0.249 1.  0 d
  O5    O2-    8 d 0. 0.255 0. 1.  0 d
  O6    O2-    4 b 0. 0.5 0. 1.  0 d
_refine_ls_R_factor_all            0.068