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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/52/1535213.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_1535213
loop_
_publ_author_name
'Strandberg, R.'
_publ_section_title
;
 Multicomponent polyanions. 13. The crystal structure of a hydrated
 dodecamolybdophosphoric acid, H3 Mo12 P O40 (H2 O)31
;
_journal_name_full
'Acta Chemica Scandinavica, Series A: (28,1974-)'
_journal_page_first              359
_journal_page_last               364
_journal_volume                  29
_journal_year                    1975
_chemical_formula_sum            'H15 Mo12 O46 P'
_chemical_name_systematic        'H3 (Mo12 P O40) (H2 O)6'
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.473
_cell_length_b                   16.473
_cell_length_c                   23.336
_cell_volume                     6332.451
_citation_journal_id_ASTM        ACAPCT
_cod_data_source_file            Strandberg_ACAPCT_1975_1930.cif
_cod_data_source_block           H15Mo12O46P1
_cod_original_cell_volume        6332.45
_cod_original_formula_sum        'H15 Mo12 O46 P1'
_cod_database_code               1535213
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/4,x+3/4,z+1/4
-x+1/2,-y,z+1/2
y+1/4,-x+1/4,z+3/4
x,-y,-z
y+1/4,x+3/4,-z+1/4
-x+1/2,y,-z+1/2
-y+1/4,-x+1/4,-z+3/4
-x,-y,-z
y-1/4,-x-3/4,-z-1/4
x-1/2,y,-z-1/2
-y-1/4,x-1/4,-z-3/4
-x,y,z
-y-1/4,-x-3/4,z-1/4
x-1/2,-y,z-1/2
y-1/4,x-1/4,z-3/4
x+1/2,y+1/2,z+1/2
-y+3/4,x+5/4,z+3/4
-x+1,-y+1/2,z+1
y+3/4,-x+3/4,z+5/4
x+1/2,-y+1/2,-z+1/2
y+3/4,x+5/4,-z+3/4
-x+1,y+1/2,-z+1
-y+3/4,-x+3/4,-z+5/4
-x+1/2,-y+1/2,-z+1/2
y+1/4,-x-1/4,-z+1/4
x,y+1/2,-z
-y+1/4,x+1/4,-z-1/4
-x+1/2,y+1/2,z+1/2
-y+1/4,-x-1/4,z+1/4
x,-y+1/2,z
y+1/4,x+1/4,z-1/4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O-2 0.334 0.0998 0.2832 1 0.0
O9 O-2 0.2489 0.4989 0.375 1 0.0
O3 O-2 0.5 0.122 0.2691 1 0.0
O8 O-2 0.5 0.75 0.124 1 0.0
Mo2 Mo+6 0.28386 0.25 0.12068 1 0.0
P1 P+5 0.5 0.25 0.125 1 0.0
O5 O-2 0.3234 0.1709 0.1739 1 0.0
O2 O-2 0.1833 0.25 0.1327 1 0.0
O4 O-2 0.4024 0.25 0.2529 1 0.0
Mo1 Mo+6 0.38764 0.35375 0.01693 1 0.0
O7 O-2 0.4236 0.25 0.0868 1 0.0
O6 O-2 0.4197 0.0419 0.1889 1 0.0
