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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/21/1542178.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_1542178
loop_
_publ_author_name
'Tkachev, V.V.'
'Krasochka, O.N.'
'Atovmyan, L.O.'
_publ_section_title
;
 On the Structure of the Crystals K (Os N Br4 H2 O) H2 O and K2 Mo O Cl5
;
_journal_name_full
'Zhurnal Strukturnoi Khimii (Issue-No. from 1981)'
_journal_page_first              940
_journal_page_last               941
_journal_volume                  17
_journal_year                    1976
_chemical_formula_sum            'Cl5 K2 Mo O'
_chemical_name_systematic        'K2 (Mo O Cl5)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.43
_cell_length_b                   9.802
_cell_length_c                   6.895
_cell_volume                     907.664
_citation_journal_id_ASTM        ZSTKAI
_cod_data_source_file            Tkachev_ZSTKAI_1976_576.cif
_cod_data_source_block           Cl5K2Mo1O1
_cod_original_cell_volume        907.6638
_cod_original_formula_sum        'Cl5 K2 Mo1 O1'
_cod_database_code               1542178
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,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
Cl4 Cl-1 0.1082 0.0069 0.1989 1 0.0
Cl1 Cl-1 0.0015 0.25 0.472 1 0.0
Mo1 Mo+5 0.0968 0.25 0.1784 1 0.0
Cl2 Cl-1 0.2478 0.25 0.4115 1 0.0
K1 K+1 0.3567 0.0012 0.1782 1 0.0
O1 O-2 0.001 0.25 0.038 1 0.0
Cl3 Cl-1 0.2213 0.25 -0.065 1 0.0
