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#$Date: 2015-10-11 18:11:22 +0300 (Sun, 11 Oct 2015) $
#$Revision: 165855 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/75/1537591.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_1537591
loop_
_publ_author_name
'Lomnitskaya, Ya.F.'
'Kuz'ma, Yu.B.'
'Babizhet'sky, V.S.'
'Orishchin, S.V.'
_publ_section_title
;
 Crystal structure of (Ti, Mo)12 P7 and refined phase equilibria in the
 Ti-Mo-P system
;
_journal_name_full               'Neorganicheskie Materialy'
_journal_page_first              664
_journal_page_last               670
_journal_volume                  39
_journal_year                    2003
_chemical_formula_sum            'Mo8.2 P7 Ti3.8'
_chemical_name_systematic        'Ti3.8 Mo8.2 P7'
_space_group_IT_number           174
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   16.7821
_cell_length_b                   16.7821
_cell_length_c                   3.3196
_cell_volume                     809.672
_citation_journal_id_ASTM        NMATEI
_cod_data_source_file            Lomnitskaya_NMATEI_2003_465.cif
_cod_data_source_block           Mo8.2P7Ti3.8
_cod_original_cell_volume        809.6719
_cod_database_code               1537591
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,-x,-z
-y,x-y,z
x,y,-z
-x+y,-x,z
-y,x-y,-z
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
P3 P-3 0.66667 0.33333 0.5 1 0.0
Ti2 Ti+1 0.1164 0.368 0 0.17 0.0
P10 P-3 0.5361 0.6276 0.5 1 0.0
P8 P-3 0.2959 0.4193 0 1 0.0
Mo7 Mo+1 0.2917 0.0808 0 0.81 0.0
Mo3 Mo+1 0.2187 0.2965 0.5 1 0.0
P6 P-3 0.2478 0.2047 0 1 0.0
P1 P-3 0 0 0 0.5 0.0
Mo4 Mo+1 0.4459 0.0387 0 0.79 0.0
Ti5 Ti+1 0.2569 0.4949 0.5 0.24 0.0
Ti7 Ti+1 0.0767 0.1685 0 0.49 0.0
P4 P-3 0.33333 0.66667 0.5 1 0.0
Mo1 Mo+1 0.3761 0.2555 0.5 1 0.0
P2 P-3 0 0 0.5 0.52 0.0
Ti6 Ti+1 0.5322 0.2598 0 0.65 0.0
Mo5 Mo+1 0.1164 0.368 0 0.83 0.0
Ti8 Ti+1 0.1971 0.5901 0 0.65 0.0
P5 P-3 0.6242 0.0836 0 1 0.0
P9 P-3 0.4205 0.133 0.5 1 0.0
Ti9 Ti+1 0.1593 0.0871 0.5 1 0.0
Mo9 Mo+1 0.5322 0.2598 0 0.35 0.0
P7 P-3 0.0385 0.2442 0.5 1 0.0
Ti1 Ti+1 0.4459 0.0387 0 0.21 0.0
Mo2 Mo+1 0.4173 0.4562 0.5 1 0.0
Mo10 Mo+1 0.0767 0.1685 0 0.51 0.0
Mo6 Mo+1 0.5871 0.1612 0.5 0.84 0.0
Mo8 Mo+1 0.2569 0.4949 0.5 0.76 0.0
Ti4 Ti+1 0.2917 0.0808 0 0.19 0.0
Mo11 Mo+1 0.1971 0.5901 0 0.35 0.0
Ti3 Ti+1 0.5871 0.1612 0.5 0.16 0.0
