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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/49/1534999.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_1534999
loop_
_publ_author_name
'Beck, J.'
'Kellner, M.'
'Kreuzinger, M.'
_publ_section_title
;
 (Se4)2 (Mo2 O2 Cl8) (M Cl6) (M= Zr, Hf) - tetraselenium(2+) halometalates
 with two different anions
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              2656
_journal_page_last               2660
_journal_volume                  628
_journal_year                    2002
_chemical_formula_sum            'Cl14 Hf Mo2 O2 Se8'
_chemical_name_systematic        '(Se4)2 (Mo2 O2 Cl8) (Hf Cl6)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.341
_cell_length_b                   7.1503
_cell_length_c                   15.182
_cell_volume                     1392.141
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Beck_ZAACAB_2002_726.cif
_cod_data_source_block           Cl14Hf1Mo2O2Se8
_cod_original_formula_sum        'Cl14 Hf1 Mo2 O2 Se8'
_cod_database_code               1534999
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
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
Cl6 Cl-1 0.1793 0.1066 0.0715 1 0.0
Se3 Se 0.29374 -0.24558 0.23087 1 0.0
Hf1 Hf+4 0 0 0 1 0.0
Mo1 Mo+5 0.44552 0.20319 0.40491 1 0.0
Se4 Se 0.18735 -0.35939 0.31448 1 0.0
Cl1 Cl-1 0.2827 0.045 0.3805 1 0.0
Cl7 Cl-1 0.0097 0.1223 -0.1481 1 0.0
Cl5 Cl-1 0.0667 -0.2964 -0.0353 1 0.0
Cl2 Cl-1 0.6243 0.285 0.43792 1 0.0
Se1 Se 0.15149 -0.61579 0.22098 1 0.0
Cl3 Cl-1 0.4467 0.128 0.25632 1 0.0
Cl4 Cl-1 0.4721 0.1634 0.5658 1 0.0
O1 O-2 0.3986 0.4172 0.3925 1 0.0
Se2 Se 0.25754 -0.50269 0.13762 1 0.0
