#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002588.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_2002588
_chemical_name_systematic
;
Pentacalcium trimagnesium zinc hexakis(vanadate)
;
_chemical_formula_structural       'Ca5 Mg3 Zn (V O4)6'
_chemical_formula_sum              'Ca5 Mg3 O24 V6 Zn'
_publ_section_title
;
Eine weitere Oxovanadat-Phase mit Granatstruktur: Ca5 Mg3 Zn V6 O24
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Postel, M von'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    615
_journal_year                      1992
_journal_page_first                101
_journal_page_last                 103
_cell_length_a                     12.4292(11)
_cell_length_b                     12.4292(11)
_cell_length_c                     12.4292(11)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1920.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I -4 3 d'
_symmetry_Int_Tables_number        220
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '1/4+x,1/4+z,1/4+y'
  '3/4+x,1/4-z,3/4-y'
  '1/4-x,3/4-z,3/4+y'
  '3/4-x,3/4+z,1/4-y'
  'y,z,x'
  '1/2-y,-z,1/2+x'
  '1/2+y,1/2-z,-x'
  '-y,1/2+z,1/2-x'
  '1/4+z,1/4+y,1/4+x'
  '1/4-z,3/4-y,3/4+x'
  '3/4-z,3/4+y,1/4-x'
  '3/4+z,1/4-y,3/4-x'
  'z,x,y'
  '-z,1/2+x,1/2-y'
  '1/2-z,-x,1/2+y'
  '1/2+z,1/2-x,-y'
  '1/4+y,1/4+x,1/4+z'
  '3/4-y,3/4+x,1/4-z'
  '3/4+y,1/4-x,3/4-z'
  '1/4-y,3/4-x,3/4+z'
  '1/2+x,1/2+y,1/2+z'
  'x,-y,1/2-z'
  '1/2-x,y,-z'
  '-x,1/2-y,z'
  '3/4+x,3/4+z,3/4+y'
  '1/4+x,3/4-z,1/4-y'
  '3/4-x,1/4-z,1/4+y'
  '1/4-x,1/4+z,3/4-y'
  '1/2+y,1/2+z,1/2+x'
  '-y,1/2-z,x'
  'y,-z,1/2-x'
  '1/2-y,z,-x'
  '3/4+z,3/4+y,3/4+x'
  '3/4-z,1/4-y,1/4+x'
  '1/4-z,1/4+y,3/4-x'
  '1/4+z,3/4-y,1/4-x'
  '1/2+z,1/2+x,1/2+y'
  '1/2-z,x,-y'
  '-z,1/2-x,y'
  'z,-x,1/2-y'
  '3/4+y,3/4+x,3/4+z'
  '1/4-y,1/4+x,3/4-z'
  '1/4+y,3/4-x,1/4-z'
  '3/4-y,1/4-x,1/4+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Zn2+   2.000
  Mg2+   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
  Ca1   Ca2+  24 d 0.125(2) 0. 0.25 0.8333  0 d
  Zn1   Zn2+  16 c .000(1) .000(1) .000(1) 0.25  0 d
  Mg1   Mg2+  16 c .000(1) .000(1) .000(1) 0.75  0 d
  V1    V5+   12 a 0.375 0. 0.25 1.  0 d
  V2    V5+   12 b 0.875 0. 0.25 1.  0 d
  O1    O2-   48 e 0.466(1) 0.443(1) 0.845(2) 1.  0 d
  O2    O2-   48 e 0.048(1) 0.345(1) 0.458(1) 1.  0 d
_refine_ls_R_factor_all            0.049