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#------------------------------------------------------------------------------
#$Date: 2009-12-10 10:36:46 +0200 (Thu, 10 Dec 2009) $
#$Revision: 1014 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/2009306-xyz-simple-fract.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_2009306
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1999
_journal_volume 55
_journal_page_first 1974
_journal_page_last 1976
_publ_section_title
;
Heteropoly blue Rb~4.4~[H~0.6~V~0.6~Mo~12~O~40~].14H~2~O
;
loop_
_publ_author_name
"Pay G\'omez, Cesar"
'Eriksson, Lars'
_chemical_formula_sum 'H29.89 Mo12 O54.95 Rb4.361 V0.616'
_chemical_formula_iupac 'Rb4.4 [H0.6 V0.6 Mo12 O40] , 14H2 O'
_chemical_formula_weight 2464.72
_symmetry_cell_setting cubic
_symmetry_space_group_name_H-M 'F m -3 m'
_symmetry_space_group_name_Hall '-F 4 2 3'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
_cell_length_a 22.294(2)
_cell_length_b 22.294(2)
_cell_length_c 22.294(2)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 11080.1(19)
_cell_formula_units_Z 8
_cell_measurement_temperature 293(2)
_exptl_crystal_density_diffrn 2.955
_diffrn_ambient_temperature 293(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
V1 1/4 1/4 1/4 0.006(3) Uani d SPU 0.62(3) . . V
Mo 0.13794(3) 0.24552(4) 0.13794(3) 0.0313(6) Uani d SU 1 . . Mo
O1 0.0989(3) 0.1830(2) 0.1830(2) 0.0278(16) Uani d SU 1 . . O
O2 0.2100(2) 0.2100(2) 0.2100(2) 0.012(2) Uani d SU 1 . . O
O3 0.1169(3) 0.3009(2) 0.1991(2) 0.0244(15) Uani d SU 1 . . O
O4 0.0860(2) 0.2591(3) 0.0860(2) 0.0372(18) Uani d SU 1 . . O
Rb1 0 0.2061(3) 0 0.0678(19) Uani d SPU 0.698(12) . . Rb
Rb2 0.1498(2) 0.8502(2) 1/2 0.065(2) Uani d SP 0.363(9) . . Rb
Rb3 0 0 0 0.070 Uiso d SPU 0.11(2) . . Rb
Rb4 0 1/2 0 0.070 Uiso d SPU 0.07(2) . . Rb
OW1 0.2427(5) 0.2573(5) 0 0.016(4) Uiso d SP 0.50 . . O
OW2 0 0.1271(5) 0.1271(5) 0.068(4) Uiso d SU 1 . . O
OW3 0 0.3366(18) 0 0.138(12) Uiso d SU 1 . . O
OW4 0.0735(13) 0.4265(13) 0.0735(13) 0.15(3) Uiso d SPU 0.74(8) . . O
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
V1 0.006(3) 0.006(3) 0.006(3) 0 0 0
Mo 0.0295(6) 0.0348(7) 0.0295(6) 0.0004(2) -0.0088(4) 0.0004(2)
O1 0.021(3) 0.031(2) 0.031(2) -0.005(2) -0.005(2) -0.004(3)
O2 0.012(2) 0.012(2) 0.012(2) -0.002(2) -0.002(2) -0.002(2)
O3 0.020(3) 0.027(2) 0.027(2) 0.0034(18) -0.0034(18) -0.002(3)
O4 0.033(3) 0.045(4) 0.033(3) -0.001(2) -0.014(3) -0.001(2)
Rb1 0.0343(15) 0.135(5) 0.0343(15) 0 0 0
Rb2 0.080(3) 0.080(3) 0.034(3) 0.004(3) 0 0
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
V1 O2 . 1.545(9) ?
V1 O2 28 1.545(9) ?
V1 O2 74 1.545(9) ?
V1 O2 51 1.545(9) ?
Mo O4 . 1.665(8) ?
Mo O3 84 1.8980(18) ?
Mo O3 . 1.8980(17) ?
Mo O1 . 1.926(3) ?
Mo O1 9 1.926(3) ?
Mo O2 . 2.405(5) ?
Mo Rb2 173_556 3.869(3) ?
Mo Rb2 25_544 3.869(3) ?
O1 Mo 5 1.926(3) ?
O2 Mo 9 2.405(5) ?
O2 Mo 5 2.405(5) ?
O3 Mo 30 1.8980(18) ?
O3 Rb2 173_556 3.035(7) ?
O4 Rb1 . 2.959(8) ?
O4 Rb2 173_556 3.135(5) ?
O4 Rb2 25_544 3.135(5) ?
Rb1 OW3 . 2.91(4) ?
Rb1 O4 3 2.959(8) ?
Rb1 O4 100 2.959(8) ?
Rb1 O4 98 2.959(8) ?
Rb1 OW2 9 3.336(5) ?
Rb1 OW2 . 3.336(5) ?
Rb1 OW2 10 3.336(5) ?
Rb1 OW2 98 3.336(5) ?
Rb1 Rb3 . 4.594(6) ?
Rb1 Rb2 173_556 4.635(4) ?
Rb1 Rb2 79_554 4.635(4) ?
Rb2 OW4 122 2.911(18) ?
Rb2 OW4 25 2.911(18) ?
Rb2 OW1 25 2.930(18) ?
Rb2 O3 153_565 3.035(7) ?
Rb2 O3 60_565 3.035(7) ?
Rb2 O4 60_565 3.135(5) ?
Rb2 O4 122 3.135(5) ?
Rb2 O4 153_565 3.135(5) ?
Rb2 O4 25 3.135(5) ?
Rb2 OW3 153_565 3.354(6) ?
Rb2 OW3 25 3.354(6) ?
Rb2 OW1 145_565 3.388(18) ?
Rb3 Rb1 105 4.594(6) ?
Rb3 Rb1 101 4.594(6) ?
Rb3 Rb1 97 4.594(6) ?
Rb3 Rb1 5 4.594(6) ?
Rb3 Rb1 9 4.594(6) ?
Rb4 OW4 99_565 2.84(5) ?
Rb4 OW4 . 2.84(5) ?
Rb4 OW4 3 2.84(5) ?
Rb4 OW4 100 2.84(5) ?
Rb4 OW4 98 2.84(5) ?
Rb4 OW4 4_565 2.84(5) ?
Rb4 OW4 2_565 2.84(5) ?
Rb4 OW4 97_565 2.84(5) ?
Rb4 Rb2 27_545 4.723(7) ?
Rb4 Rb2 175_456 4.723(7) ?
Rb4 Rb2 11_465 4.723(7) ?
Rb4 Rb2 123_564 4.723(7) ?
OW1 Rb2 25_544 2.930(18) ?
OW1 Rb2 145_565 3.388(18) ?
OW2 Rb1 5 3.336(5) ?
OW3 Rb2 173_556 3.354(6) ?
OW3 Rb2 79_554 3.354(6) ?
OW3 Rb2 27_545 3.353(6) ?
OW3 Rb2 25_544 3.354(6) ?
OW4 Rb2 107_655 2.911(18) ?
OW4 Rb2 25_544 2.911(18) ?
OW4 Rb2 173_556 2.911(18) ?
|
