#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/52/66/1526651.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_1526651
loop_
_publ_author_name
'Smith, M.D.'
'Miller, G.J.'
_publ_section_title
;
 Tantalum-niobium mixing in Ta3-x Nbx Te I7 (0 <= x <= 3)
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              94
_journal_page_last               102
_journal_volume                  626
_journal_year                    2000
_chemical_formula_sum            'I7 Nb1.03 Ta1.97 Te'
_chemical_name_systematic        '(Ta1.97 Nb1.03) Te I7'
_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            2
_cell_length_a                   7.599
_cell_length_b                   7.599
_cell_length_c                   13.892
_cell_volume                     694.718
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Smith_ZAACAB_2000_805.cif
_cod_data_source_block           I7Nb1.03Ta1.97Te1
_cod_original_cell_volume        694.7176
_cod_original_formula_sum        'I7 Nb1.03 Ta1.97 Te1'
_cod_database_code               1526651
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
I2 I-1 0.83053 0.16947 0.6192 1 0.0
Nb1 Nb+3 0.86784 0.13216 0.25 0.342 0.0
I1 I-1 0.3333 0.6667 0.6461 1 0.0
Ta1 Ta+3 0.86784 0.13216 0.25 0.658 0.0
Te1 Te-2 0 0 0.4001 1 0.0
I3 I-1 0.4982 0.5018 0.3617 1 0.0
