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#$Date: 2015-10-10 02:11:29 +0200 (Sat, 10 Oct 2015) $
#$Revision: 164004 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/63/1536331.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_1536331
loop_
_publ_author_name
'Kaiser, J.W.'
'Haase, M.G.'
'Jeitschko, W.'
_publ_section_title
;
 A variety of different occupancies in isotypic compounds: Ternary
 antimonides and bismuthides with the ideal formulas T5 T' Sb3 and T5 T'
 Bi3 (T= Ti, Zr, Hf: T'= late transition metals) and the binary antimonide
 Ti4.8 Sb3.29, all cryst..
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              2369
_journal_page_last               2376
_journal_volume                  627
_journal_year                    2001
_chemical_formula_sum            'Sb2.85 Ti5'
_chemical_name_systematic        'Ti5 Sb2.85'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.22
_cell_length_b                   8.329
_cell_length_c                   7.14
_cell_volume                     607.774
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Kaiser_ZAACAB_2001_221.cif
_cod_data_source_block           Sb2.85Ti5
_cod_original_cell_volume        607.7738
_cod_database_code               1536331
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,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
Ti3 Ti 0.2841 0.25 0.337 1 0.0
Sb1 Sb 0.3232 0.48877 0.06876 1 0.0
Sb2 Sb 0.4789 0.25 0.5899 0.83 0.0
Ti2 Ti 0.2371 0.25 0.8133 1 0.0
Ti4 Ti 0.0062 0.25 0.5248 1 0.0
Ti1 Ti 0.0569 0.0547 0.1985 1 0.0
