#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011900.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_2011900
loop_
_publ_author_name
'Tillinski, Ralf'
'N\"ather, Christian'
'Bensch, Wolfgang'
_publ_section_title
;
RbCu~2~VS~4~
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              333
_journal_page_last               334
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'Rb Cu2 V S4'
_chemical_formula_sum            'Cu2 Rb S4 V'
_chemical_formula_weight         391.73
_chemical_name_common            Rubidiumdicoppervanadiumtetrasulfide
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.382(3)
_cell_length_b                   18.187(11)
_cell_length_c                   5.413(2)
_cell_measurement_temperature    293(2)
_cell_volume                     726.7(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.580
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (17
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (29 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
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
V .0132(12) .0164(12) .013(2) .000 .000 .000(2)
Cu1 .0150(7) .0242(9) .0249(10) -.0039(8) .000 .000
Cu2 .0224(10) .0252(11) .0136(12) .000 .000 .0029(14)
S1 .041(2) .016(2) .017(2) .000 .000 .004(3)
S2 .0152(10) .0265(11) .0164(13) .0031(9) -.001(3) -.0014(13)
S3 .0162(14) .0157(15) .015(2) .000 .000 -.001(3)
Rb .0336(8) .0271(7) .0274(8) .000 .000 .0048(13)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
V .2500 .10888(13) .6036(7) .0143(6) Uani d S 1 . V
Cu1 .0000 .0000 .6253(4) .0214(5) Uani d S 1 . Cu
Cu2 .2500 .10573(10) .1029(4) .0204(6) Uani d S 1 . Cu
S1 .2500 .2040(2) .3668(17) .0248(9) Uani d S 1 . S
S2 .0076(3) .10917(14) .8357(7) .0194(5) Uani d . 1 . S
S3 .2500 .0076(2) .3709(8) .0157(7) Uani d S 1 . S
Rb .7500 .18224(8) .3550(6) .0294(4) Uani d S 1 . Rb
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
V S1 . 2.153(7) y
V S2 4 2.186(4) n
V S2 . 2.186(4) y
V S3 . 2.232(5) y
V Cu2 1_556 2.703(4) y
V Cu1 . 2.709(2) y
V Cu1 3 2.709(2) n
V Cu2 . 2.711(4) y
V Rb 6_655 4.035(4) n
V Rb 1_455 4.149(2) n
V Rb . 4.149(2) n
Cu1 S2 . 2.290(3) y
Cu1 S2 2 2.290(3) n
Cu1 S3 2 2.307(3) n
Cu1 S3 . 2.307(3) y
Cu1 V 2 2.709(2) n
Cu1 Rb 2_655 4.066(2) n
Cu1 Rb 1_455 4.066(2) n
Cu2 S1 . 2.288(6) y
Cu2 S3 . 2.300(4) y
Cu2 S2 1_554 2.302(3) y
Cu2 S2 4_554 2.302(3) n
Cu2 V 1_554 2.703(4) n
Cu2 Rb 6_654 4.083(4) n
Cu2 Rb . 4.174(2) n
Cu2 Rb 1_455 4.174(2) n
S1 Rb 6_655 3.356(9) n
S1 Rb 6_654 3.458(10) n
S1 Rb 1_455 3.713(2) n
S1 Rb . 3.713(2) n
S2 Cu2 1_556 2.302(3) n
S2 Rb 1_455 3.486(4) n
S2 Rb 1_456 3.645(4) n
S3 Cu1 3 2.307(3) n
S3 Rb 2_655 3.453(4) n
Rb S1 6_654 3.356(9) y
Rb S3 2_655 3.453(4) y
Rb S1 6_655 3.458(10) y
Rb S2 1_655 3.486(4) y
Rb S2 4 3.486(4) n
Rb S2 4_554 3.645(4) y
Rb S2 1_654 3.645(4) n
Rb S1 1_655 3.713(2) y
Rb V 6_654 4.035(4) n
Rb Cu1 3 4.066(2) n
Rb Cu1 1_655 4.066(2) n