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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/1/53/54/1535445.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_1535445
loop_
_publ_author_name
'Tian Chungui'
'Wang Enbo'
'Li Yangguang'
'Peng Jun'
'Hu Changwen'
'Xu Lin'
_publ_section_title
;
 A novel three-dimensional inorganic framework: hydrothermal synthesis and
 crystal structure of Cu Mo3 O10.H2 O
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              839
_journal_page_last               843
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'Cu H2 Mo3 O11'
_chemical_name_systematic        'Cu (Mo3 O10) (H2 O)'
_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                   8.6085
_cell_length_b                   7.5822
_cell_length_c                   13.69
_cell_volume                     893.565
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            TianChungui_JSSCBI_2004_865.cif
_cod_data_source_block           H2Cu1Mo3O11
_cod_original_cell_volume        893.5649
_cod_original_formula_sum        'H2 Cu1 Mo3 O11'
_cod_database_code               1535445
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
O8 O-2 -0.1002 -0.0356 -0.2233 1 0.0
O5 O-2 -0.373 -0.25 0.0734 1 0.0
Mo1 Mo+6 -0.17293 -0.25 0.09506 1 0.0
Cu1 Cu+2 -0.04529 -0.25 0.33913 1 0.0
O6 O-2 -0.3296 0.0316 -0.0918 1 0.0
O2 O-2 -0.0836 0.25 -0.0899 1 0.0
O4 O-2 -0.1156 -0.0112 0.0643 1 0.0
O3 O-2 -0.1265 -0.25 -0.0637 1 0.0
O7 O-2 -0.1561 -0.25 0.2209 1 0.0
Mo2 Mo+6 -0.13207 -0.00178 -0.10196 1 0.0
O1 O-2 0.1131 -0.75 0.4011 1 0.0
