data_2002616
_chemical_name_systematic
;
Potassium tribarium tetracalcium tricopper heptavanadate
;
_chemical_formula_structural       'K Ba3 Ca4 Cu3 (V7 O28)'
_chemical_formula_sum              'Ba3 Ca4 Cu3 K O28 V7'
_publ_section_title
;
Ein neues Alkali-Erdalkalimetall-Kupfer-Oxovanadat: K Ba3 Ca4 Cu3 V7 O28
;
loop_
_publ_author_name
  'Postel, M von'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    619
_journal_year                      1993
_journal_page_first                123
_journal_page_last                 127
_cell_length_a                     11.1600(13)
_cell_length_b                     11.1600(13)
_cell_length_c                     12.4283(19)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1340.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cu2+   2.000
  K1+    1.000
  Ca2+   2.000
  V5+    5.000
  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+   6 c 0.14318(6) 0.2864(1) 0.25 1.  0 d
  Cu1   Cu2+   6 c 0.5404(1) 0.0808(3) 0.25 1.  0 d
  K1    K1+    2 b 0.6667 0.3333 0.939(1) 1.  0 d
  Ca1   Ca2+   2 a 0. 0. 0.999(2) 1.  0 d
  Ca2   Ca2+   6 c 0.5355(3) 0.0710(5) 0.5278(4) 1.  0 d
  V1    V5+    2 b 0.6667 0.3333 0.6804(5) 1.  0 d
  V2    V5+    6 c 0.1723(3) 0.3446(6) 0.9055(4) 1.  0 d
  V3    V5+    6 c 0.3561(6) 0.1780(3) 0.0872(4) 1.  0 d
  O1    O2-    6 c 0.184(1) 0.368(2) 0.037(2) 1.  0 d
  O2    O2-    6 c 0.090(1) 0.910(1) 0.613(2) 1.  0 d
  O3    O2-   12 d 0.924(2) 0.337(2) 0.145(2) 1.  0 d
  O4    O2-    6 c 0.184(3) 0.092(1) 0.367(2) 1.  0 d
  O5    O2-   12 d 0.564(2) 0.906(2) 0.867(2) 1.  0 d
  O6    O2-    6 c 0.388(4) 0.194(2) 0.960(3) 1.  0 d
  O7    O2-    6 c 0.168(2) 0.584(1) 0.222(1) 1.  0 d
  O8    O2-    2 b 0.3333 0.6667 0.037(2) 1.  0 d
_refine_ls_R_factor_all            0.087