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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001414.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
loop_
_publ_author_name
'Leclaire, A'
'Borel, M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
Mo Al P~2~ O~9~ molybdenum(V)aluminophosphate isostructural with
VSiP~2~O~9~
;
_journal_coden_ASTM              ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first              135
_journal_page_last               142
_journal_volume                  190
_journal_year                    1990
_chemical_formula_structural     'Mo (Al P2 O9)'
_chemical_formula_sum            'Al Mo O9 P2'
_chemical_name_systematic        'Molybdenum(V) nonaoxoalumodiphosphate'
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8030(8)
_cell_length_b                   8.8030(8)
_cell_length_c                   8.6970(6)
_cell_volume                     674.0
_refine_ls_R_factor_all          0.027
_cod_original_sg_symbol_H-M      'P 4/n c c Z'
_cod_database_code               1001414
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Mo5+ 5.000
P5+ 5.000
O2- -2.000