#------------------------------------------------------------------------------
#$Date: 2015-09-18 00:52:43 +0300 (Fri, 18 Sep 2015) $
#$Revision: 157236 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/16/1531698.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_1531698
loop_
_publ_author_name
'Lee Chishen'
'Dashjav, E.'
'Kleinke, H.'
_publ_section_title
;
 Ti4 Mo As3 and Ti3.7 Mo1.3 As3: the predicted structure changes in Ti5
 As3 by a partial substitution of Mo for Ti
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              60
_journal_page_last               68
_journal_volume                  338
_journal_year                    2002
_chemical_formula_sum            'As3 Mo1.32 Ti3.68'
_chemical_name_systematic        'Ti3.68 Mo1.32 As3'
_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                   6.659
_cell_length_b                   7.853
_cell_length_c                   9.704
_cell_volume                     507.453
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            LeeChishen_JALCEU_2002_483.cif
_cod_data_source_block           As3Mo1.32Ti3.68
_cod_original_cell_volume        507.4525
_cod_database_code               1531698
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
As1 As 0.0712 -0.0077 0.1729 1 0.0
Ti2 Ti 0.3035 0.25 0.2282 0.977 0.0
Ti4 Ti 0.1454 0.25 0.7128 0.976 0.0
Mo1 Mo 0.4572 0.25 0.492 0.827 0.0
Ti1 Ti 0.4572 0.25 0.492 0.173 0.0
Ti3 Ti 0.2043 0.5513 0.4367 0.779 0.0
Mo2 Mo 0.3035 0.25 0.2282 0.023 0.0
Mo3 Mo 0.2043 0.5513 0.4367 0.221 0.0
Mo4 Mo 0.1454 0.25 0.7128 0.024 0.0
As2 As 0.0639 0.25 0.4581 1 0.0
