#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/26/2002630.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2002630
_chemical_name_systematic
;
Rubidium calcium barium copper vanadium oxide (0.5/4.3/3/3/7/28)
;
_chemical_formula_structural       '(Rb0.5 Ca0.25) Ba3 Ca4 Cu3 V7 O28'
_chemical_formula_sum            'Ba3 Ca4.25 Cu3 O28 Rb0.5 V7'
_[local]_cod_chemical_formula_sum_orig 'Ba3 Ca4.25 Cu3 O28 Rb.5 V7'
_publ_section_title                'Zur Kenntnis von Rb Ba3 Ca4 Cu3 V7 O28'
loop_
_publ_author_name
  'Postel, M von'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_volume                    200
_journal_year                      1993
_journal_page_first                165
_journal_page_last                 169
_cell_length_a                     11.1751(8)
_cell_length_b                     11.1751(8)
_cell_length_c                     12.434(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1344.8
_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
  Rb1+   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 0.1426(6) 0.2852(1) 0.25 1.  0 d
  Cu1   Cu2+   6 c 0.5402(1) 0.0804(3) 0.2528(4) 1.  0 d
  Rb1   Rb1+   2 b 0.6667 0.3333 0.9466(4) 0.5  0 d
  Ca1   Ca2+   2 b 0.6667 0.3333 0.9466(4) 0.25  0 d
  Ca2   Ca2+   2 a 0. 0. 0.9981(6) 1.  0 d
  Ca3   Ca2+   6 c 0.5358(3) 0.0716(5) 0.5273(4) 1.  0 d
  V1    V5+    2 b 0.6667 0.3333 0.6827(5) 1.  0 d
  V2    V5+    6 c 0.1725(3) 0.3450(6) 0.9048(4) 1.  0 d
  V3    V5+    6 c 0.3524(6) 0.1762(3) 0.0883(4) 1.  0 d
  O1    O2-    6 c 0.1825(6) 0.3650(12) 0.0389(6) 1.  0 d
  O2    O2-    6 c 0.0897(6) 0.9103(6) 0.6127(6) 1.  0 d
  O3    O2-   12 d 0.9268(6) 0.3359(6) 0.1452(6) 1.  0 d
  O4    O2-    6 c 0.1798(11) 0.0899(6) 0.3653(6) 1.  0 d
  O5    O2-   12 d 0.5681(6) 0.9082(6) 0.8666(6) 1.  0 d
  O6    O2-    6 c 0.3854(12) 0.1927(6) 0.9585(6) 1.  0 d
  O7    O2-    6 c 0.1730(11) 0.5865(6) 0.2233(6) 1.  0 d
  O8    O2-    2 b 0.3333 0.6667 0.0383(7) 1.  0 d
_refine_ls_R_factor_all            0.076
_cod_database_code 2002630