#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/42/4344200.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_4344200
loop_
_publ_author_name
'Burbank, R.D.'
_publ_section_title
;
 Crystallographic Evidence for Nonequivalent Ligand Fields in Tantalum
 Subchloride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1491
_journal_page_last               1498
_journal_volume                  5
_journal_year                    1966
_chemical_formula_sum            'Cl14 H14 O7 Ta6'
_chemical_name_systematic        'Ta6 Cl14 (H2 O)7'
_space_group_IT_number           162
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.36
_cell_length_b                   9.36
_cell_length_c                   8.8
_cell_volume                     667.675
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Burbank_INOCAJ_1966_1093.cif
_cod_data_source_block           H14Cl14O7Ta6
_cod_original_cell_volume        667.6748
_cod_original_formula_sum        'H14 Cl14 O7 Ta6'
_cod_database_code               4344200
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,-z
x,x-y,-z
-x+y,y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
y,x,z
-x,-x+y,z
x-y,-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
O1 O-2 0.344 0.344 0.303 0.583 0.0
Ta2 Ta+2 0.1808 0.1808 0.1145 0.5 0.0
Cl1 Cl-1 0.267 0 0.267 0.4667 0.0
Cl3 Cl-1 0.205 0.41 0 0.4667 0.0
Cl5 Cl-1 0.404 0 -0.325 0.4667 0.0
O2 O-2 0.234 0.468 0.5 0.583 0.0
Cl2 Cl-1 0.208 0.208 -0.364 0.4667 0.0
Ta1 Ta+2 0.1805 0 -0.203 0.5 0.0
Cl4 Cl-1 0.41 0.205 0 0.4667 0.0
