#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001748.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_1001748
_chemical_name_systematic
;
Strontium divanadium(III) oxide bis(phosphate(V))
;
_chemical_formula_structural       'Sr V2 O (P O4)2'
_chemical_formula_sum              'O9 P2 Sr V2'
_publ_section_title
;
The V(III) monophosphate series A V2 O (P O4)2 with A = Cd, Ca, Sr:
structure and magnetism
;
loop_
_publ_author_name
  'Boudin, S'
  'Grandin, A'
  'Labbe, Ph'
  'Provost, J'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    127
_journal_year                      1996
_journal_page_first                325
_journal_page_last                 330
_cell_length_a                     14.220(1)
_cell_length_b                     6.5138(6)
_cell_length_c                     7.5166(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       696.2
_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
  Sr2+   2.000
  V3+    3.000
  P5+    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
  Sr1   Sr2+   4 c 0.21944(8) 0.25 0.1229(2) 1.  0 d
  V1    V3+    4 c 0.3821(1) 0.75 0.1532(3) 1.  0 d
  V2    V3+    4 a 0. 0.5 0. 1.  0 d
  P1    P5+    4 c 0.1892(2) 0.75 0.1119(4) 1.  0 d
  P2    P5+    4 c 0.4389(2) 0.25 0.1450(4) 1.  0 d
  O1    O2-    8 d 0.3744(4) 0.437(1) 0.1372(8) 1.  0 d
  O2    O2-    4 c 0.2648(6) 0.75 -0.032(1) 1.  0 d
  O3    O2-    4 c 0.4864(6) 0.75 -0.005(1) 1.  0 d
  O4    O2-    4 c 0.2496(6) 0.75 0.281(1) 1.  0 d
  O5    O2-    4 c 0.4452(5) 0.75 0.376(1) 1.  0 d
  O6    O2-    4 c -0.0111(6) 0.25 0.171(1) 1.  0 d
  O7    O2-    8 d 0.1266(4) 0.5607(9) 0.1026(8) 1.  0 d
_refine_ls_R_factor_all            0.039