#------------------------------------------------------------------------------
#$Date: 2021-05-27 11:39:17 +0300 (Thu, 27 May 2021) $
#$Revision: 265548 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/29/1562919.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_1562919
loop_
_publ_author_name
'Lin, Xinsong'
'Guo, Yifeng'
'Ye, Ning'
_publ_section_title
;
 BaGa2GeX6(X=S, Se): New mid-IR nonlinear optical crystals with large band
 gaps
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              172
_journal_page_last               177
_journal_paper_doi               10.1016/j.jssc.2012.01.043
_journal_volume                  195
_journal_year                    2012
_chemical_formula_sum            'Ba Ga2 Ge S6'
_chemical_formula_weight         541.73
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.5967(11)
_cell_length_b                   9.5967(11)
_cell_length_c                   8.671(2)
_cell_measurement_reflns_used    686
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4547
_cell_measurement_theta_min      3.3956
_cell_volume                     691.58(19)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1773
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    14.498
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5170
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.719
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       0.0066(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         687
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0251
_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)+(0.0216P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                648
_reflns_number_total             687
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            JSSC-2012-195-172.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        691.6(2)
_cod_original_sg_symbol_H-M      R3
_cod_database_code               1562919
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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 0.0000 0.0000 0.21520(4) 0.0283(2) Uani 1 3 d S . .
S2 S 0.2723(2) 0.4114(2) 0.20160(15) 0.0139(3) Uani 1 1 d . . .
Ge1 Ge 0.47997(10) 0.37832(9) 0.12689(7) 0.01193(19) Uani 0.33 1 d P . .
Ga1 Ga 0.47997(10) 0.37832(9) 0.12689(7) 0.01193(19) Uani 0.67 1 d P . .
S1 S 0.4288(2) 0.14179(19) 0.2268(2) 0.0144(3) Uani 1 1 d . . .
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
Ba1 0.0292(3) 0.0292(3) 0.0265(4) 0.000 0.000 0.01458(16)
S2 0.0144(7) 0.0201(8) 0.0108(8) -0.0018(6) -0.0016(6) 0.0113(6)
Ge1 0.0116(4) 0.0128(4) 0.0120(3) -0.0003(3) -0.0007(3) 0.0065(4)
Ga1 0.0116(4) 0.0128(4) 0.0120(3) -0.0003(3) -0.0007(3) 0.0065(4)
S1 0.0136(8) 0.0128(7) 0.0167(7) 0.0018(6) 0.0036(6) 0.0065(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S2 Ba1 S2 119.886(3) . 3
S2 Ba1 S2 119.886(3) . 2
S2 Ba1 S2 119.886(3) 3 2
S2 Ba1 S1 56.84(3) . 9_554
S2 Ba1 S1 119.53(4) 3 9_554
S2 Ba1 S1 88.44(4) 2 9_554
S2 Ba1 S1 119.53(4) . 7_444
S2 Ba1 S1 88.44(4) 3 7_444
S2 Ba1 S1 56.84(3) 2 7_444
S1 Ba1 S1 62.69(5) 9_554 7_444
S2 Ba1 S1 88.44(4) . 8_544
S2 Ba1 S1 56.84(3) 3 8_544
S2 Ba1 S1 119.53(4) 2 8_544
S1 Ba1 S1 62.69(5) 9_554 8_544
S1 Ba1 S1 62.69(5) 7_444 8_544
S2 Ba1 S2 125.50(5) . 4_445
S2 Ba1 S2 60.07(4) 3 4_445
S2 Ba1 S2 89.87(5) 2 4_445
S1 Ba1 S2 177.64(4) 9_554 4_445
S1 Ba1 S2 114.97(3) 7_444 4_445
S1 Ba1 S2 116.89(5) 8_544 4_445
S2 Ba1 S2 60.07(4) . 5
S2 Ba1 S2 89.87(5) 3 5
S2 Ba1 S2 125.50(5) 2 5
S1 Ba1 S2 116.88(5) 9_554 5
S1 Ba1 S2 177.64(4) 7_444 5
S1 Ba1 S2 114.97(3) 8_544 5
S2 Ba1 S2 65.46(5) 4_445 5
S2 Ba1 S2 89.87(5) . 6_455
S2 Ba1 S2 125.50(5) 3 6_455
S2 Ba1 S2 60.07(4) 2 6_455
S1 Ba1 S2 114.97(3) 9_554 6_455
S1 Ba1 S2 116.89(5) 7_444 6_455
S1 Ba1 S2 177.64(4) 8_544 6_455
S2 Ba1 S2 65.46(5) 4_445 6_455
S2 Ba1 S2 65.46(5) 5 6_455
S2 Ba1 S1 179.41(4) . 3
S2 Ba1 S1 60.56(4) 3 3
S2 Ba1 S1 59.62(4) 2 3
S1 Ba1 S1 122.66(5) 9_554 3
S1 Ba1 S1 59.97(3) 7_444 3
S1 Ba1 S1 91.56(5) 8_544 3
S2 Ba1 S1 55.00(4) 4_445 3
S2 Ba1 S1 120.44(4) 5 3
S2 Ba1 S1 90.11(4) 6_455 3
S2 Ba1 S1 60.56(4) . .
S2 Ba1 S1 59.62(4) 3 .
S2 Ba1 S1 179.41(4) 2 .
S1 Ba1 S1 91.56(5) 9_554 .
S1 Ba1 S1 122.66(5) 7_444 .
S1 Ba1 S1 59.97(3) 8_544 .
S2 Ba1 S1 90.11(4) 4_445 .
S2 Ba1 S1 55.00(4) 5 .
S2 Ba1 S1 120.44(4) 6_455 .
S1 Ba1 S1 119.924(3) 3 .
S2 Ba1 S1 59.62(4) . 2
S2 Ba1 S1 179.41(4) 3 2
S2 Ba1 S1 60.56(4) 2 2
S1 Ba1 S1 59.97(3) 9_554 2
S1 Ba1 S1 91.56(5) 7_444 2
S1 Ba1 S1 122.66(5) 8_544 2
S2 Ba1 S1 120.44(4) 4_445 2
S2 Ba1 S1 90.11(4) 5 2
S2 Ba1 S1 55.00(4) 6_455 2
S1 Ba1 S1 119.924(3) 3 2
S1 Ba1 S1 119.924(3) . 2
Ga1 S2 Ge1 0.000(3) 5 5
Ga1 S2 Ge1 106.17(6) 5 .
Ge1 S2 Ge1 106.17(6) 5 .
Ga1 S2 Ba1 93.16(5) 5 .
Ge1 S2 Ba1 93.16(5) 5 .
Ge1 S2 Ba1 93.73(6) . .
Ga1 S2 Ba1 136.82(7) 5 7_554
Ge1 S2 Ba1 136.82(7) 5 7_554
Ge1 S2 Ba1 91.16(6) . 7_554
Ba1 S2 Ba1 125.50(5) . 7_554
S1 Ge1 S1 108.01(9) . 3_665
S1 Ge1 S2 117.11(7) . 9_554
S1 Ge1 S2 112.39(6) 3_665 9_554
S1 Ge1 S2 105.59(7) . .
S1 Ge1 S2 110.97(9) 3_665 .
S2 Ge1 S2 102.40(5) 9_554 .
Ge1 S1 Ga1 104.04(7) . 2_655
Ge1 S1 Ge1 104.04(7) . 2_655
Ga1 S1 Ge1 0.00(5) 2_655 2_655
Ge1 S1 Ba1 91.21(5) . 4
Ga1 S1 Ba1 91.18(6) 2_655 4
Ge1 S1 Ba1 91.18(6) 2_655 4
Ge1 S1 Ba1 90.12(4) . .
Ga1 S1 Ba1 143.32(8) 2_655 .
Ge1 S1 Ba1 143.32(8) 2_655 .
Ba1 S1 Ba1 122.66(5) 4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 S2 3.480(2) .
Ba1 S2 3.480(2) 3
Ba1 S2 3.480(2) 2
Ba1 S1 3.4895(19) 9_554
Ba1 S1 3.4895(19) 7_444
Ba1 S1 3.4895(19) 8_544
Ba1 S2 3.5491(17) 4_445
Ba1 S2 3.5491(18) 5
Ba1 S2 3.5492(17) 6_455
Ba1 S1 3.6327(18) 3
Ba1 S1 3.6327(18) .
Ba1 S1 3.6327(18) 2
S2 Ga1 2.2515(16) 5
S2 Ge1 2.2515(16) 5
S2 Ge1 2.264(2) .
S2 Ba1 3.5491(17) 7_554
Ge1 S1 2.2427(14) .
Ge1 S1 2.245(2) 3_665
Ge1 S2 2.2515(16) 9_554
S1 Ga1 2.245(2) 2_655
S1 Ge1 2.245(2) 2_655
S1 Ba1 3.4895(19) 4
