#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011122.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_9011122
loop_
_publ_author_name
'Krebs, B.'
_publ_section_title
;
 Die kristallstruktur von MoO3*2H2O
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2222
_journal_page_last               2231
_journal_paper_doi               10.1107/S0567740872005849
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H4 Mo O5'
_chemical_name_mineral           Sidwillite
_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                 91.62
_cell_angle_gamma                90
_cell_length_a                   10.476
_cell_length_b                   13.822
_cell_length_c                   10.606
_cell_formula_units_Z            16
_cell_volume                     1535.127
_database_code_amcsd             0009439
_exptl_crystal_density_diffrn    3.115
_cod_original_formula_sum        'Mo O5 H4'
_cod_database_code               9011122
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
Mo1 0.11729 0.24968 0.14710 0.01254
Mo2 0.39389 0.25528 0.35964 0.01241
Mo3 -0.13721 0.25189 0.39802 0.01317
Mo4 0.15387 0.24499 0.61827 0.01279
O1 0.02160 0.25430 -0.02550 0.01520
O2 0.23130 0.20850 0.26610 0.01444
O3 0.26350 0.20870 0.01920 0.01532
O4 -0.02660 0.24380 0.22870 0.01760
O5 0.48120 0.26230 0.21900 0.01849
O6 0.27160 0.20940 0.51160 0.01456
O7 -0.26950 0.29580 0.26520 0.01520
O8 0.01460 0.25390 0.47790 0.01900
O9 0.15200 0.36850 0.14310 0.02090
O10 0.34230 0.37270 0.37700 0.02026
O11 -0.17230 0.13340 0.38970 0.02254
O12 0.17370 0.36620 0.62880 0.02356
O13 0.08380 0.08890 0.11070 0.01862
O14 0.41460 0.09100 0.35140 0.02014
O15 -0.08840 0.41060 0.36100 0.01773
O16 0.09200 0.08570 0.60030 0.01710
O17 0.35930 0.50110 0.12880 0.02622
O18 0.36120 0.51190 0.62430 0.03192
O19 0.14260 0.50350 0.37620 0.02394
O20 -0.13390 0.48960 0.12340 0.02622
H1 0.05300 0.04700 0.12900 0.05066
H2 0.09700 0.08200 0.03700 0.05066
H3 0.38900 0.06100 0.26700 0.05066
H4 0.47600 0.06300 0.36900 0.05066
H5 -0.02000 0.42700 0.38400 0.05066
H6 -0.11000 0.43200 0.27900 0.05066
H7 0.10300 0.06100 0.53000 0.05066
H8 0.00700 0.06700 0.63100 0.05066
H9 0.28000 0.46400 0.13400 0.05066
H10 0.33900 0.52800 0.19700 0.05066
H11 0.35300 0.54700 0.69700 0.05066
H12 0.30800 0.44900 0.63000 0.05066
H13 0.22300 0.47300 0.35600 0.05066
H14 0.12600 0.50800 0.45000 0.05066
H15 -0.13800 0.45500 0.05200 0.05066
H16 -0.18500 0.55500 0.12200 0.05066
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009439
