#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006288.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_2006288
loop_
_publ_author_name
'Yi-Chung Hung'
'James C. Fettinger'
'Bryan W. Eichhorn'
_publ_section_title
;
Ba~3~Zr~2~S~7~, the Low-Temperature Polymorph
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              827
_journal_page_last               829
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Ba3 S7 Zr2'
_chemical_formula_weight         818.88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0565(7)
_cell_length_b                   7.0565(7)
_cell_length_c                   25.371(4)
_cell_measurement_temperature    153(2)
_cell_volume                     1263.3(3)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    4.305
_refine_ls_R_factor_obs          .0366
_refine_ls_wR_factor_obs         .0846
_[local]_cod_chemical_formula_sum_orig 'Ba3 Zr2 S7'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, 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
Ba1 .00954(10) .00954(10) .00621(12) -.00061(10) .00011(7) -.00011(7)
Ba2 .01176(13) .01176(13) .0088(2) -.0010(2) .000 .000
Zr1 .00413(12) .00413(12) .0071(2) -.0001(2) .00015(9) .00015(9)
S1 .0073(4) .0073(4) .0120(8) -.0041(6) .000 .000
S2 .0161(5) .0161(5) .0075(7) -.0024(7) .000 .000
S3 .0159(4) .0159(4) .0051(5) -.0006(5) .0003(3) .0003(3)
S4 .0060(4) .0060(4) .0191(9) -.0032(6) .000 .000
S5 .0071(5) .0072(5) .0200(6) .0041(5) .000 .000
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
Ba1 .76051(3) .23949(3) .318540(10) .00843(8) Uani d S 1 . Ba
Ba2 .74618(4) .25382(4) .5000 .01078(10) Uani d S 1 . Ba
Zr1 1.25031(4) .25031(4) .40025(2) .00511(10) Uani d S 1 . Zr
S1 1.0000 .0000 .41591(8) .0089(3) Uani d S 1 . S
S2 .2859(2) .2859(2) .5000 .0133(4) Uani d S 1 . S
S3 1.2218(2) .2218(2) .30203(5) .0123(2) Uani d S 1 . S
S4 .5000 .5000 .39111(8) .0104(3) Uani d S 1 . S
S5 .5000 .0000 .40450(7) .0114(2) Uani d S 1 . S
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
Ba1 S3 11_676 3.0833(15) yes
Ba1 S4 . 3.1857(13) yes
Ba1 S3 2_755 3.2842(11) yes
Ba1 S3 . 3.2842(11) ?
Ba1 S5 15_665 3.3153(12) yes
Ba1 S5 . 3.3153(12) ?
Ba1 S1 . 3.437(2) yes
Ba1 Zr1 . 4.0310(6) ?
Ba1 Zr1 2_755 4.0310(5) ?
Ba1 Zr1 2_765 4.1551(5) ?
Ba1 Zr1 1_455 4.1551(5) ?
Ba1 Ba2 . 4.6060(7) ?
Ba2 S2 . 3.256(2) yes
Ba2 S2 9_666 3.256(2) ?
Ba2 S1 . 3.3117(14) yes
Ba2 S1 9_756 3.3117(14) ?
Ba2 S5 7_656 3.4780(13) yes
Ba2 S5 . 3.4780(13) ?
Ba2 S5 15_665 3.4780(13) ?
Ba2 S5 9_656 3.4780(13) ?
Ba2 S4 . 3.697(2) yes
Ba2 S4 9_666 3.697(2) ?
Ba2 Ba1 10_556 4.6060(7) ?
Zr1 S5 1_655 2.4972(3) yes
Zr1 S5 15_665 2.4972(3) ?
Zr1 S4 1_655 2.5025(5) yes
Zr1 S3 . 2.5082(14) yes
Zr1 S1 . 2.5294(6) yes
Zr1 S2 1_655 2.5557(7) yes
Zr1 Ba1 2_755 4.0310(6) ?
Zr1 Ba1 1_655 4.1550(5) ?
Zr1 Ba1 2_765 4.1550(6) ?
S1 Zr1 2_755 2.5294(6) ?
S1 Ba2 9_756 3.3117(14) ?
S1 Ba1 2_755 3.437(2) ?
S2 Zr1 1_455 2.5557(7) ?
S2 Zr1 10_456 2.5557(7) ?
S2 Ba2 9_666 3.2557(15) ?
S3 Ba1 12_756 3.0833(15) ?
S3 Ba1 2_755 3.2842(11) ?
S4 Zr1 2_765 2.5025(5) ?
S4 Zr1 1_455 2.5025(5) ?
S4 Ba1 2_665 3.1857(13) ?
S4 Ba2 9_666 3.697(2) ?
S5 Zr1 2_755 2.4972(3) ?
S5 Zr1 1_455 2.4972(3) ?
S5 Ba1 2_655 3.3153(12) ?
S5 Ba2 9_656 3.4780(13) ?