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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015598.cif $
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#
# 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_9015598
loop_
_publ_author_name
'Orlandi, P.'
'Demartin, F.'
'Pasero, M.'
'Leverett, P.'
'Williams, P. A.'
'Hibbs, D. E.'
_publ_section_title
;
 Gelosaite, BiMo6+(2-5x)Mo5+6xO7(OH)*H2O (0<=x<=0.4), a new mineral from
 Su Senargiu (CA), Sardinia, Italy, and a second occurrence from Kingsgate,
 New England, Australia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              268
_journal_page_last               273
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source        'Su Senargiu, Sardinia, Italy'
_chemical_formula_sum            'Bi H3 Mo2.102 O9'
_chemical_name_mineral           Gelosaite
_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                 100.42
_cell_angle_gamma                90
_cell_length_a                   5.8505
_cell_length_b                   9.0421
_cell_length_c                   13.9173
_cell_volume                     724.095
_database_code_amcsd             0018668
_exptl_crystal_density_diffrn    5.115
_[local]_cod_chemical_formula_sum_orig 'Bi Mo2.102 O9 H3'
_cod_database_code               9015598
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Bi 0.01043 0.00849 0.00829 0.00045 0.00220 0.00109
Mo1 0.01168 0.00809 0.00835 0.00116 0.00261 0.00165
Mo2 0.02180 0.02220 0.01620 0.00250 0.00480 0.00170
Mo3 0.02100 0.01610 0.01030 0.00420 0.00190 -0.00060
Mo4 0.01500 0.01700 0.02360 -0.00250 0.00490 0.00740
Ow 0.01770 0.01100 0.01090 0.00550 0.00490 0.00230
O2 0.02890 0.01400 0.01090 0.01060 0.00420 0.00450
O3 0.01390 0.01270 0.01290 -0.00790 0.00630 -0.00600
O4 0.01210 0.00920 0.01370 0.00080 0.00200 -0.00080
O5 0.01450 0.01120 0.00840 0.00470 0.00190 0.00440
O-h 0.02020 0.01990 0.02010 -0.00700 0.00260 0.00180
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Bi 0.40357 0.41689 0.10649 1.00000 0.01002
Mo1 0.86623 0.10399 0.15719 1.00000 0.00901
Mo2 0.63232 0.22137 0.34084 1.00000 0.00927
Mo3 0.63210 -0.04430 0.33960 0.02800 0.01240
Mo4 1.09370 0.25970 0.39430 0.07400 0.02040
Ow 0.96060 0.41720 0.34252 1.00000 0.01990
O2 0.75480 0.09301 0.03404 1.00000 0.01590
O3 0.39990 0.10589 0.33664 1.00000 0.01840
O4 0.63970 0.24002 0.19069 1.00000 0.01290
O5 0.74500 0.24350 0.46385 1.00000 0.01790
O-h 0.82310 -0.08846 0.48180 1.00000 0.01270
O7 1.01210 -0.08756 0.18310 1.00000 0.01170
O8 0.86490 0.08618 0.31149 1.00000 0.01140
O9 1.10090 0.21738 0.16456 1.00000 0.02020
H(1w) 1.02800 0.42600 0.30300 1.00000 0.04800
H(2w) 1.04100 0.42800 0.39300 1.00000 0.03400
H3 0.75780 -0.16960 0.48940 1.00000 0.05000
_journal_paper_doi 10.2138/am.2011.3597