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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/2/10/64/2106472.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2106472
loop_
_publ_author_name
'van den Elzen, A.F.'
'Rieck, G.D.'
_publ_section_title
;
 Redetermination of the structure of Bi2 Mo O6, koechlinite
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2436
_journal_page_last               2438
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'Bi2 Mo O6'
_chemical_name_systematic        'Bi2 (Mo O6)'
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.487
_cell_length_b                   16.226
_cell_length_c                   5.506
_cell_volume                     490.211
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            vandenElzen_ACBCAR_1973_1030.cif
_cod_data_source_block           Bi2Mo1O6
_cod_original_cell_volume        490.2105
_cod_original_formula_sum        'Bi2 Mo1 O6'
_cod_database_code               2106472
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x+1/2,y,z+1/2
x+1/2,-y,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
O4 O-2 0.693 0.236 0.255 1 0.0
O5 O-2 0.214 0.265 0.35 1 0.0
Mo1 Mo+6 0.0099 0.2486 0 1 0.0
O3 O-2 0.25 0.5 0.26 1 0.0
O6 O-2 0.597 0.358 0.41 1 0.0
O1 O-2 0.039 0.14 0.099 1 0.0
O2 O-2 0.24 0.999 0.196 1 0.0
Bi1 Bi+3 0.5221 0.4222 0.9794 1 0.0
Bi2 Bi+3 0.4812 0.0779 0.9731 1 0.0
