#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000470.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_4000470
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049155m
_journal_year                    2004
_chemical_formula_sum            'Ba2 Sn Te5'
_chemical_formula_weight         1031.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.5850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   9.6791(5)
_cell_length_b                   13.1696(7)
_cell_length_c                   27.5957(15)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     3516.3(3)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            28824
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    20.889
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.845
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5064
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_ls_extinction_coef       0.000112(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         10248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0185P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                7667
_reflns_number_total             10248
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4000470
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ba1 Ba 0.00133(7) 0.19191(5) 0.46323(3) 0.01572(15) Uani 1 1 d . . .
Ba2 Ba 0.49347(7) 0.18288(5) 0.46411(3) 0.01505(15) Uani 1 1 d . . .
Ba3 Ba 0.99521(8) 0.17597(5) 0.12860(3) 0.01602(15) Uani 1 1 d . . .
Ba4 Ba 0.50011(7) 0.03983(5) 0.30062(3) 0.01472(15) Uani 1 1 d . . .
Ba5 Ba 0.99851(7) 0.04143(5) 0.29863(3) 0.01534(15) Uani 1 1 d . . .
Ba6 Ba 0.50287(7) 0.18107(5) 0.13027(3) 0.01568(15) Uani 1 1 d . . .
Te1 Te 0.74266(8) 0.18634(6) 0.37081(3) 0.01600(17) Uani 1 1 d . . .
Te2 Te 0.74530(8) 0.17900(6) 0.03134(3) 0.01687(17) Uani 1 1 d . . .
Te3 Te 0.47870(9) 0.20345(6) 0.75755(3) 0.01804(18) Uani 1 1 d . . .
Te4 Te 0.25542(8) 0.04672(6) 0.19978(3) 0.01725(17) Uani 1 1 d . . .
Te5 Te 0.75363(8) 0.05450(6) 0.20515(3) 0.01615(17) Uani 1 1 d . . .
Te6 Te 0.48398(8) 0.07265(6) 0.91204(3) 0.01717(17) Uani 1 1 d . . .
Te7 Te 0.25318(8) 0.17499(6) 0.03549(3) 0.01659(17) Uani 1 1 d . . .
Te8 Te 0.24180(8) 0.13534(6) 0.65628(3) 0.01749(17) Uani 1 1 d . . .
Te9 Te 0.75655(9) 0.00239(6) 0.49916(3) 0.01912(17) Uani 1 1 d . . .
Te10 Te 0.02309(10) 0.07474(6) 0.90657(3) 0.0260(2) Uani 1 1 d . . .
Te11 Te 0.24464(8) 0.17244(6) 0.36756(3) 0.01604(17) Uani 1 1 d . . .
Te12 Te 0.74928(8) 0.13291(6) 0.65682(3) 0.01646(17) Uani 1 1 d . . .
Te13 Te 0.96959(9) 0.20745(6) 0.74886(3) 0.01926(18) Uani 1 1 d . . .
Te14 Te 0.06216(8) 0.06911(6) 0.58124(3) 0.01637(17) Uani 1 1 d . . .
Te15 Te 0.56380(8) 0.06975(6) 0.58115(3) 0.01600(17) Uani 1 1 d . . .
Sn1 Sn 0.74012(9) 0.16336(6) 0.80126(3) 0.01781(19) Uani 1 1 d . . .
Sn2 Sn 0.24501(9) 0.02843(6) 0.96510(3) 0.01769(18) Uani 1 1 d . . .
Sn3 Sn 0.29566(13) 0.13262(7) 0.83697(4) 0.0377(3) Uani 1 1 d . . .
