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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/1/53/50/1535001.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_1535001
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 Mo2 O2 Se8 Zr'
_chemical_name_systematic        '(Se4)2 (Mo2 O2 Cl8) (Zr 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                 106.01
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.366
_cell_length_b                   7.161
_cell_length_c                   15.18
_cell_volume                     1396.583
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Beck_ZAACAB_2002_727.cif
_cod_data_source_block           Cl14Mo2O2Se8Zr1
_cod_original_formula_sum        'Cl14 Mo2 O2 Se8 Zr1'
_cod_database_code               1535001
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
Se2 Se 0.25827 -0.5029 0.13753 1 0.0
Cl2 Cl-1 0.6237 0.2849 0.4381 1 0.0
Cl4 Cl-1 0.4715 0.1626 0.566 1 0.0
Se4 Se 0.18735 -0.3585 0.31429 1 0.0
Cl6 Cl-1 0.1807 0.1069 0.0714 1 0.0
Se1 Se 0.15187 -0.6152 0.22099 1 0.0
Cl1 Cl-1 0.2827 0.0459 0.3802 1 0.0
O1 O-2 0.399 0.4202 0.3937 1 0.0
Cl7 Cl-1 0.0089 0.1221 -0.1494 1 0.0
Mo1 Mo+5 0.44539 0.20379 0.40497 1 0.0
Zr1 Zr+4 0 0 0 1 0.0
Cl3 Cl-1 0.4461 0.129 0.25642 1 0.0
Cl5 Cl-1 0.0672 -0.2977 -0.0355 1 0.0
Se3 Se 0.29364 -0.2449 0.23082 1 0.0
