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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/1/52/23/1522311.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_1522311
loop_
_publ_author_name
'Zatovsky, I.V.'
'Slobodyanik, N.S.'
'Kowalski, A.'
'Slyva, T.Yu.'
_publ_section_title
;
 Synthesis and structure of binary diphosphate K Ti P2 O7
;
_journal_name_full               'Dopov. Nats. Akad. Nauk. Ukr.'
_journal_page_first              151
_journal_page_last               155
_journal_volume                  2000
_journal_year                    2000
_chemical_formula_sum            'K O7 P2 Ti'
_chemical_name_systematic        'K (Ti P2 O7)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.48
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.399
_cell_length_b                   10.259
_cell_length_c                   8.207
_cell_volume                     597.371
_citation_journal_id_ASTM        DNAUFL
_cod_data_source_file            Zatovsky_DNAUFL_2000_1075.cif
_cod_data_source_block           K1O7P2Ti1
_cod_original_cell_volume        597.3712
_cod_original_formula_sum        'K1 O7 P2 Ti1'
_cod_database_code               1522311
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
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
Ti1 Ti+3 0.7652 0.6008 0.24 1 0.0
O4 O-2 0.6572 0.935 0.1865 1 0.0
O7 O-2 0.8543 0.9092 -0.0123 1 0.0
P2 P+5 0.8657 0.903 0.1729 1 0.0
O1 O-2 0.5445 0.7174 0.263 1 0.0
O5 O-2 0.0062 0.5057 0.2218 1 0.0
O2 O-2 0.6408 0.4189 0.2291 1 0.0
K1 K+1 0.1804 0.6783 0.0562 1 0.0
O3 O-2 0.6765 0.6103 -0.0117 1 0.0
O6 O-2 0.9205 0.768 0.2463 1 0.0
P1 P+5 0.5554 0.8608 0.3096 1 0.0
