#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001555.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_1001555
loop_
_publ_author_name
'Benmoussa, A'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
Langbeinite, a host lattice for "V₃O" clusters: the trivalent
vanadium phosphate K₁₁V₁₅P₁₈O₇₃
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              314
_journal_page_last               318
_journal_paper_doi               10.1016/0022-4596(92)90039-X
_journal_volume                  97
_journal_year                    1992
_chemical_formula_structural     'K7.333 (V10 P12 O48.667)'
_chemical_formula_sum            'K7.333 O48.667 P12 V10'
_chemical_name_systematic        'Potassium tecto-vanadatophosphate *'
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.896(1)
_cell_length_b                   9.896(1)
_cell_length_c                   9.896(1)
_cell_volume                     969.1
_refine_ls_R_factor_all          0.03
_cod_database_code               1001555
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
1/2+x,1/2-y,-z
1/2+y,1/2-z,-x
1/2+z,1/2-x,-y
-x,1/2+y,1/2-z
-y,1/2+z,1/2-x
-z,1/2+x,1/2-y
1/2-x,-y,1/2+z
1/2-y,-z,1/2+x
1/2-z,-x,1/2+y
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
P1 P5+ 12 b 0.4804(1) 0.7101(1) 0.3753(1) 1. 0 d
V1 V3+ 4 a 0.66315(8) 0.66315(8) 0.66315(8) 1. 0 d
V2 V3+ 4 a 0.39579(9) 0.39579(9) 0.39579(9) 1. 0 d
V3 V3+ 12 b 0.4674(5) 0.1742(5) 0.5895(5) 0.1667 0 d
K1 K1+ 4 a 0.1812(2) 0.1812(2) 0.1812(2) 1. 0 d
K2 K1+ 4 a 0.9562(2) 0.9562(2) 0.9562(2) 0.8333 0 d
O1 O2- 12 b 0.5993(5) 0.8337(4) 0.7494(5) 1. 0 d
O2 O2- 12 b 0.4552(5) 0.3018(4) 0.2300(4) 1. 0 d
O3 O2- 12 b 0.4905(4) 0.5632(4) 0.3288(4) 1. 0 d
O4 O2- 12 b 0.5599(5) 0.7336(4) 0.5061(4) 1. 0 d
O5 O2- 4 a -0.016(3) -0.016(3) -0.016(3) 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
V3+ 3.000
K1+ 1.000
O2- -2.000
