#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001414.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_1001414
_chemical_name_systematic          'Molybdenum(V) nonaoxoalumodiphosphate'
_chemical_formula_structural       'Mo (Al P2 O9)'
_chemical_formula_sum              'Al Mo O9 P2'
_publ_section_title
;
Mo Al P~2~ O~9~ molybdenum(V)aluminophosphate isostructural with
VSiP~2~O~9~
;
_space_group_IT_number           130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_[local]_cod_cif_authors_sg_H-M  'P 4/n c c Z'
loop_
_publ_author_name
  'Leclaire, A'
  'Borel, M'
  'Grandin, A'
  'Raveau, B'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    190
_journal_year                      1990
_journal_page_first                135
_journal_page_last                 142
_cell_length_a                     8.8030(8)
_cell_length_b                     8.8030(8)
_cell_length_c                     8.6970(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       674.0
_cell_formula_units_Z              4
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,y,1/2+z'
  'x,1/2-y,1/2+z'
  '1/2-x,1/2-y,z'
  'y,x,1/2+z'
  '1/2-y,x,z'
  'y,1/2-x,z'
  '1/2-y,1/2-x,1/2+z'
  '-x,-y,-z'
  '1/2+x,-y,1/2-z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2+y,-z'
  '-y,-x,1/2-z'
  '1/2+y,-x,-z'
  '-y,1/2+x,-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Al3+   3.000
  Mo5+   5.000
  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
  Al1   Al3+   4 b 0.75 0.25 0. 1.  0 d
  Mo1   Mo5+   4 c 0.25 0.25 0.17748(6) 1.  0 d
  P1    P5+    8 f 0.56514(9) 0.435 0.25 1.  0 d
  O1    O2-   16 g 0.3929(2) 0.4141(2) 0.2332(3) 1.  0 d
  O2    O2-    4 c 0.25 0.25 -0.0126(6) 1.  0 d
  O3    O2-   16 g 0.6472(3) 0.3779(4) 0.1084(4) 1.  0 d
_refine_ls_R_factor_all            0.027
_cod_database_code 1001414