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#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/60/9016010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9016010
loop_
_publ_author_name
'Bao, R. L.'
'Kong, Z. P.'
'Cu, M.'
'Yue, B.'
'Weng, L. H.'
'He, H. Y.'
_publ_section_title
;
 Hydrothermal synthesis and thermal stability of natural mineral lindgrenite
 Note: atomic coordinates transformed to standard setting
;
_journal_name_full               'Chemical Research in Chinese Universities'
_journal_page_first              679
_journal_page_last               683
_journal_volume                  22
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu3 H2 Mo2 O10'
_chemical_name_mineral           Lindgrenite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.535
_cell_angle_gamma                90
_cell_length_a                   5.3867
_cell_length_b                   14.001
_cell_length_c                   5.6010
_cell_volume                     417.745
_database_code_amcsd             0018341
_exptl_crystal_density_diffrn    4.329
_[local]_cod_chemical_formula_sum_orig 'Mo2 Cu3 O10 H2'
_cod_database_code               9016010
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mo 0.04373 0.65456 0.62285 0.00880
Cu1 0.50000 0.50000 0.50000 0.01000
Cu2 0.13614 0.90608 0.51287 0.01080
O1 0.35480 0.61300 0.62540 0.01290
O2 0.02130 0.77670 0.56300 0.01960
O3 0.15090 0.40790 0.59980 0.01680
O4 0.05240 0.37010 0.09980 0.01510
O-H5 0.13160 0.03060 0.36000 0.01130