#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/17/2201764.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_2201764
loop_
_publ_author_name
'Kolitsch, Uwe'
'Tillmanns, Ekkehart'
_publ_section_title
;
Bi₃ScMo₂O₁₂: the difference from Bi₃FeMo₂O₁₂
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i43
_journal_page_last               i46
_journal_paper_doi               10.1107/S160053680300374X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Bi3.04 Sc0.96 Mo2 O12'
_chemical_formula_structural     'Bi3.041 Sc0.959 Mo2 O12'
_chemical_formula_sum            'Bi3.041 Mo2 O12 Sc0.959'
_chemical_formula_weight         1055.78
_chemical_name_common            'bismuth scandium molybdate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.996(3)
_cell_length_b                   11.601(2)
_cell_length_c                   5.3190(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1014.6(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    6.912
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2201764
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Bi1 0.154483(9) 0.881574(12) 0.42921(3) 0.00517(7) Uani d . 1 . . Bi
Bi2 0.0000 0.662245(17) 0.2500 0.00605(7) Uani d S 1 . . Bi
Sc 0.0000 0.09325(10) 0.2500 0.0063(3) Uani d SP 0.9589(17) . . Sc
Bi3 0.0000 0.09325(10) 0.2500 0.0063(3) Uani d SP 0.0411(17) . . Bi
Mo 0.16858(2) 0.37156(3) 0.42735(7) 0.00543(8) Uani d . 1 . . Mo
O1 0.08237(17) 0.0238(3) 0.5871(6) 0.0061(5) Uani d . 1 . . O
O2 0.05005(19) 0.2055(3) 0.0279(6) 0.0084(6) Uani d . 1 . . O
O3 0.2165(2) 0.2877(3) 0.2330(6) 0.0111(6) Uani d . 1 . . O
O4 0.11628(19) 0.2825(3) 0.6196(6) 0.0093(6) Uani d . 1 . . O
O5 0.0948(2) 0.4556(3) 0.2225(7) 0.0144(6) Uani d . 1 . . O
O6 0.2466(2) 0.4544(3) 0.6306(6) 0.0122(6) Uani d . 1 . . O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Bi1 O1 6_565 2.211(3) yes
Bi1 O2 6_566 2.218(3) yes
Bi1 O1 1_565 2.335(3) yes
Bi1 O4 6_565 2.492(3) yes
Bi1 O3 6_566 2.591(3) yes
Bi1 O6 7_566 2.612(3) yes
Bi1 O6 4_556 2.651(3) yes
Bi1 O3 4 2.775(3) yes
Bi2 O2 6_566 2.151(3) yes
Bi2 O2 5_565 2.151(3) ?
Bi2 O4 6_565 2.344(3) yes
Bi2 O4 5_566 2.344(3) ?
Bi2 O5 2 2.913(4) yes
Bi2 O5 . 2.913(4) ?
Bi2 O5 5_565 2.955(4) yes
Bi2 O5 6_566 2.955(4) ?
Sc O2 2 2.079(3) yes
Sc O2 . 2.079(3) ?
Sc O1 2 2.134(3) yes
Sc O1 . 2.134(3) ?
Sc O1 5_556 2.274(3) yes
Sc O1 6 2.274(3) ?
Sc O4 . 3.259(3) ?
Sc O4 2 3.259(3) ?
Mo O5 . 1.737(3) yes
Mo O3 . 1.762(3) yes
Mo O6 . 1.767(3) yes
Mo O4 . 1.834(3) yes
