#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000078.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_4000078
_journal_name_full 'Chemistry of Materials'
_journal_year    2001
_chemical_formula_sum  'Ba S8 V6'
_chemical_formula_weight          699.46
_symmetry_cell_setting            hexagonal
_symmetry_space_group_name_H-M    'P 63/m'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-y, x-y, z'
 '-x+y, -x, z'
 'x-y, x, z+1/2'
 'y, -x+y, z+1/2'
 '-x, -y, -z'
 'x, y, -z-1/2'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-x+y, -x, -z-1/2'
 '-y, x-y, -z-1/2'
_cell_length_a                    9.2080(3)
_cell_length_b                    9.2080(3)
_cell_length_c                    3.3169(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      243.553(18)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     190
_cell_measurement_theta_min       -14
_cell_measurement_theta_max       14
_exptl_crystal_description        needle
_exptl_crystal_colour             black
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.02
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     4.769
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              322
_exptl_absorpt_coefficient_mu     11.129
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.733955
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_process_details    'SADABS (Sheldrick, 2000)'
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Siemens SMART CCD  PLATFORM'
_diffrn_measurement_method        '\w scans'
_diffrn_detector_area_resol_mean  0
_diffrn_standards_number          0
_diffrn_standards_interval_count  0
_diffrn_standards_interval_time   0
_diffrn_standards_decay_%         0
_diffrn_reflns_number             1589
_diffrn_reflns_av_R_equivalents   0.0286
_diffrn_reflns_av_sigmaI/netI     0.0170
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -4
_diffrn_reflns_limit_l_max        4
_diffrn_reflns_theta_min          2.55
_diffrn_reflns_theta_max          27.73
_reflns_number_total              227
_reflns_number_gt                 215
_reflns_threshold_expression      >2sigma(I)
_publ_section_references
;Altomare, A., Burla, M.C., Camalli, M.,
Cascarano, G.L., Giacovazzo, C.,
Guagliardi, A., Moliterni, A.G.G.,
Polidori, G. & Spagna, R. (1999).
J. Appl. Cryst. 32, 115-119.
Bruker (1999). SMART and SAINT. Data Collection
and Reduction Software
for the SMART System.  Bruker Analytical X-ray
Instruments Inc., Madison, Wisconsin, USA.
Flack, H. D. (1983). Acta Cryst. A39, 876-881.
Sheldrick, G.M. (2000). SADABS. Program for
Empirical Absorption Correction of Area Detector
Data. University of G\"ottingen, Germany.
Sheldrick, G.M. (1997). SHELXTL. Version 5.1.
Bruker Analytical X-Ray Systems, Madison,
Wisconsin, USA.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.0337P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.025(5)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          227
_refine_ls_number_parameters      19
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0258
_refine_ls_R_factor_gt            0.0240
_refine_ls_wR_factor_ref          0.0567
_refine_ls_wR_factor_gt           0.0560
_refine_ls_goodness_of_fit_ref    1.374
_refine_ls_restrained_S_all       1.374
_refine_ls_shift/su_max           0.011
_refine_ls_shift/su_mean          0.001
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
V V 0.48876(8) 0.11958(7) 0.2500 0.0081(3) Uani 1 2 d S . .
S1 S 0.34768(11) 0.29680(12) 0.2500 0.0084(3) Uani 1 2 d S . .
S2 S 0.3333 0.6667 0.2500 0.0068(3) Uani 1 6 d S . .
Ba Ba 0.0000 0.0000 0.2500 0.0676(12) Uani 0.2379(18) 6 d SP . .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
V 0.0077(4) 0.0074(4) 0.0085(4) 0.000 0.000 0.0032(3)
S1 0.0104(5) 0.0097(5) 0.0063(4) 0.000 0.000 0.0059(4)
S2 0.0071(5) 0.0071(5) 0.0063(6) 0.000 0.000 0.0035(2)
Ba 0.0157(8) 0.0157(8) 0.171(3) 0.000 0.000 0.0078(4)