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#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2009500.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_2009500
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  161
_journal_page_last  164
_publ_section_title
;
Structural Reinvestigation of Ba~3~Zr~2~S~7~ by
Single-Crystal X-ray Diffraction
;
loop_
_publ_author_name
  'Chen, Bai-Hao'
  'Eichhorn, Bryan'
  'Wong-Ng, Winnie'
_chemical_formula_sum  'Ba3 S7 Zr2'
_chemical_formula_weight  818.98
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_cell_length_a  4.9983(7)
_cell_length_b  4.9983(7)
_cell_length_c  25.502(5)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  637.1(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  4.270
_refine_ls_R_factor_obs  0.054
_refine_ls_wR_factor_obs  0.063
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Ba(1) .0 .0 .0
  Ba(2) .0 .0 .18180(6)
  Zr .0 .0 .40042(7)
  S(1) .0 .5 .4048(2)
  S(2) .0 .0 .3023(2)
  S(3) .0 .0 .5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Ba(1) S(1) 3.484(4) yes
  Ba(1) S(3) 3.53440(10)
  yes
  Ba(2) S(1) 3.334(4) yes
  Ba(2) S(2) 3.5580(10)
  yes
  Ba(2) S(2) 3.073(8) yes
  Zr S(1) 2.5016(5) yes
  Zr S(2) 2.501(7) yes
  Zr S(3) 2.540(2) yes
_cod_database_code 2009500