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#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007058.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_1007058
loop_
_publ_author_name
'Masse, R'
'Durif, A'
'Guitel, J C'
'Tordjman, I'
_publ_section_title
;
Structure cristalline du monophosphate lacunaire K Ti₂ (P O₄)₃.
Monophosphates lacunaires Nb Ge (P O₄)₃ et M(V) Ti (P O₄)₃ pour
M(V) = Sb, Nb, Ta
;
_journal_coden_ASTM              BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first              47
_journal_page_last               55
_journal_volume                  95
_journal_year                    1972
_chemical_formula_structural     'K Ti2 (P O4)3'
_chemical_formula_sum            'K O12 P3 Ti2'
_chemical_name_systematic        'Potassium dititanium phosphate'
_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            4
_cell_length_a                   9.770(6)
_cell_length_b                   9.770(6)
_cell_length_c                   9.770(6)
_cell_volume                     932.6
_exptl_crystal_density_meas      2.99(5)
_refine_ls_R_factor_all          0.1
_cod_database_code               1007058
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
Ti1 Ti4+ 4 a 0.5865(3) 0.5865(3) 0.5865(3) 1. 0 d
Ti2 Ti4+ 4 a 0.8624(3) 0.8624(3) 0.8624(3) 1. 0 d
K1 K1+ 4 a 0.2818(6) 0.2818(6) 0.2818(6) 0.80(3) 0 d
K2 K1+ 4 a 0.0730(23) 0.0730(23) 0.0730(23) 0.20(3) 0 d
P1 P5+ 12 b 0.6266(4) 0.4543(4) 0.2720(4) 1. 0 d
O1 O2- 12 b 0.648(1) 0.499(1) 0.421(1) 1. 0 d
O2 O2- 12 b 0.763(1) 0.476(1) 0.196(1) 1. 0 d
O3 O2- 12 b 0.582(1) 0.304(1) 0.264(1) 1. 0 d
O4 O2- 12 b 0.515(1) 0.541(1) 0.203(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
K1+ 1.000
P5+ 5.000
O2- -2.000
