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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001427.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_1001427
loop_
_publ_author_name
'Leclaire, A'
'Borel, M M'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
K~2~Mo~3~AlP~8~O~28~: a tunnel structure isotypic with Na0.5MoP~2~O~7~
;
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1368
_journal_page_last               1370
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     'K Mo1.5 Al0.5 (P4 O14)'
_chemical_formula_sum            'Al0.5 K Mo1.5 O14 P4'
_chemical_name_systematic
;
Potassium molybdenum aluminium phosphate (1/1.5/.5/4)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.53(2)
_cell_angle_beta                 92.95(2)
_cell_angle_gamma                105.18(2)
_cell_formula_units_Z            1
_cell_length_a                   4.8171(8)
_cell_length_b                   7.133(2)
_cell_length_c                   7.998(2)
_cell_volume                     264.8
_refine_ls_R_factor_all          0.061
_[local]_cod_chemical_formula_sum_orig 'Al.5 K Mo1.5 O14 P4'
_cod_database_code               1001427
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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 Mo4+ 1 a 0. 0. 0. 1. 0 d
Mo2 Mo4+ 1 h 0.5 0.5 0.5 0.5 0 d
Al1 Al3+ 1 h 0.5 0.5 0.5 0.5 0 d
K1 K1+ 1 b 0. 0. 0.5 1. 0 d
P1 P5+ 2 i -0.3795(6) 0.2417(4) 0.1953(4) 1. 0 d
P2 P5+ 2 i 0.0161(6) -0.3816(4) 0.2532(4) 1. 0 d
O1 O2- 2 i -0.190(2) 0.102(1) 0.186(1) 1. 0 d
O2 O2- 2 i 0.094(2) -0.201(1) 0.153(1) 1. 0 d
O3 O2- 2 i 0.368(2) 0.192(1) 0.071(1) 1. 0 d
O4 O2- 2 i 0.155(2) 0.351(1) 0.597(1) 1. 0 d
O5 O2- 2 i 0.278(2) 0.550(1) 0.305(1) 1. 0 d
O6 O2- 2 i 0.544(2) 0.260(1) 0.375(1) 1. 0 d
O7 O2- 2 i -0.197(2) 0.450(1) 0.138(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 3.670
Al3+ 3.000
K1+ 1.000
P5+ 5.000
O2- -2.000