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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001344.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_1001344
loop_
_publ_author_name
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Mo P₃ Si O₁₁: A silicophosphate of molybdenum(III)
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              283
_journal_page_last               290
_journal_paper_doi               10.1016/0022-4596(87)90235-0
_journal_volume                  71
_journal_year                    1987
_chemical_formula_structural     'Mo (P3 Si O11)'
_chemical_formula_sum            'Mo O11 P3 Si'
_chemical_name_systematic        'Molybdenum(III) silicophosphate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.05(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.584(2)
_cell_length_b                   8.416(1)
_cell_length_c                   14.180(1)
_cell_volume                     1635.0
_refine_ls_R_factor_all          0.027
_cod_database_code               1001344
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,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
Mo1 Mo3+ 8 f 0.09088(1) 0.25000(3) 0.02267(1) 1. 0 d
P1 P5+ 8 f -0.03788(4) 0.04756(7) 0.14195(5) 1. 0 d
P2 P5+ 8 f 0.31616(4) 0.09844(7) 0.14196(4) 1. 0 d
P3 P5+ 8 f 0.38628(4) 0.10398(7) 0.35802(4) 1. 0 d
Si1 Si4+ 8 f 0.21046(4) 0.25007(2) 0.38147(4) 1. 0 d
O1 O2- 8 f 0.23377(14) 0.21326(25) 0.11828(16) 1. 0 d
O2 O2- 8 f 0.08549(15) 0.43527(24) 0.11821(16) 1. 0 d
O3 O2- 8 f 0.04877(14) 0.10172(26) 0.11823(16) 1. 0 d
O4 O2- 8 f 0.12876(16) 0.41264(27) -0.07075(16) 1. 0 d
O5 O2- 8 f 0.10645(15) 0.06507(26) -0.07045(16) 1. 0 d
O6 O2- 8 f -0.05580(13) 0.27268(23) -0.07059(15) 1. 0 d
O7 O2- 8 f -0.09733(13) 0.19396(24) 0.15953(15) 1. 0 d
O8 O2- 4 e 0. -0.03410(31) 0.25 1. 0 d
O9 O2- 4 d 0.25 0.25 0.5 1. 0 d
O10 O2- 8 f 0.21861(14) 0.42708(21) 0.34057(15) 1. 0 d
O11 O2- 8 f 0.27458(13) 0.12886(23) 0.34066(15) 1. 0 d
O12 O2- 8 f 0.39187(13) 0.14213(24) 0.25005(14) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo3+ 3.000
P5+ 5.000
Si4+ 4.000
O2- -2.000
