#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/74/1537442.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_1537442
loop_
_publ_author_name
'Huisman, R.'
'Jellinek, F.'
_publ_section_title
;
 On the polymorphism of tantalum diselenide
;
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              111
_journal_page_last               117
_journal_volume                  17
_journal_year                    1969
_chemical_formula_sum            'Se2 Ta'
_chemical_name_systematic        'Ta Se2'
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   3.436
_cell_length_b                   3.436
_cell_length_c                   25.532
_cell_volume                     261.049
_citation_journal_id_ASTM        JCOMAH
_cod_data_source_file            Huisman_JCOMAH_1969_1189.cif
_cod_data_source_block           Se2Ta1
_cod_original_cell_volume        261.0489
_cod_original_formula_sum        'Se2 Ta1'
_cod_database_code               1537442
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
y,x,z+1/2
-x+y,y,z
-x,-x+y,z+1/2
-y,-x,z
x-y,-y,z+1/2
x,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
Ta1 Ta+4 0.3333 0.6667 0.628 1 0.0
Ta2 Ta+4 0.3333 0.6667 0.881 1 0.0
Se2 Se-2 0 0 0.178 1 0.0
Se3 Se-2 0.3333 0.6667 0.307 1 0.0
Se4 Se-2 0.3333 0.6667 0.442 1 0.0
Se1 Se-2 0 0 0.05 1 0.0
