#------------------------------------------------------------------------------
#$Date: 2016-02-16 17:55:33 +0100 (mar 16 de feb de 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/29/8102964.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_8102964
loop_
_publ_author_name
'Baitinger, M.'
'von Schnering, H. G.'
'Chang, J.-H.'
'Peters, K.'
'Grin, Yu.'
_publ_section_title
;
Crystal structure of sodium barium silicide (2:6:46), Na₂Ba₆Si₄₆
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              87
_journal_page_last               88
_journal_volume                  222
_journal_year                    2007
_chemical_formula_sum            'Ba6 Na2 Si46'
_chemical_formula_weight         2162.16
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_audit_creation_method           'CSD2CIF created by WinCSD program.'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.275(1)
_cell_length_b                   10.275(1)
_cell_length_c                   10.275(1)
_cell_volume                     1084.79(18)
_computing_cell_refinement       'WinCSD [10]'
_computing_data_reduction        'WinCSD [10]'
_computing_molecular_graphics    'Atoms 6.1 [11]'
_computing_publication_material  'WinCSD [10]'
_computing_structure_refinement  'WinCSD [10]'
_computing_structure_solution    'WinCSD [10]'
_diffrn_detector                 'Scintillation Counter'
_diffrn_measurement_device       'Stoe STADI4'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1792
_diffrn_reflns_theta_max         27.5
_exptl_absorpt_coefficient_mu    6.78
_exptl_crystal_colour            gray-metallic
_exptl_crystal_density_diffrn    3.3094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1002
_exptl_crystal_size_rad          0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.39
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     15
_refine_ls_number_reflns         0
_refine_ls_R_factor_obs          0.0360
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ(Fₒ)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0281
_reflns_number_observed          210
_reflns_number_total             1792
_reflns_observed_criterion       'F~o~ > 4sigma(F~o~)'
_cod_data_source_file            409912.cff
_cod_data_source_block           Na2Ba6Si46
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s(F~o~)^2^]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1084.8(3)
_cod_original_formula_sum        'Na2 Ba6 Si46'
_cod_database_code               8102964
#BEGIN Tags that were not found in dictionaries:
_reflns_number_unique            248
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
x,y,-z
z,x,-y
y,z,-x
-x,y,z
-z,x,y
-y,z,x
-x,y,-z
-z,x,-y
-y,z,-x
1/2+y,1/2+x,1/2+z
1/2+x,1/2+z,1/2+y
1/2+z,1/2+y,1/2+x
1/2+y,1/2+x,1/2-z
1/2+x,1/2+z,1/2-y
1/2+z,1/2+y,1/2-x
1/2+y,1/2-x,1/2+z
1/2+x,1/2-z,1/2+y
1/2+z,1/2-y,1/2+x
1/2+y,1/2-x,1/2-z
1/2+x,1/2-z,1/2-y
1/2+z,1/2-y,1/2-x
-x,-y,-z
-z,-x,-y
-y,-z,-x
-x,-y,z
-z,-x,y
-y,-z,x
x,-y,-z
z,-x,-y
y,-z,-x
x,-y,z
z,-x,y
y,-z,x
-1/2-y,-1/2-x,-1/2-z
-1/2-x,-1/2-z,-1/2-y
-1/2-z,-1/2-y,-1/2-x
-1/2-y,-1/2-x,-1/2+z
-1/2-x,-1/2-z,-1/2+y
-1/2-z,-1/2-y,-1/2+x
-1/2-y,-1/2+x,-1/2-z
-1/2-x,-1/2+z,-1/2-y
-1/2-z,-1/2+y,-1/2-x
-1/2-y,-1/2+x,-1/2+z
-1/2-x,-1/2+z,-1/2+y
-1/2-z,-1/2+y,-1/2+x
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
Na1 0.015(4) 0.015(4) 0.015(4) 0 0 0
Ba1 0.0188(9) 0.0206(7) 0.0206(7) 0 0 0
Si1 0.014(3) 0.007(2) 0.007(2) 0 0 0
Si2 0.0120(10) 0.0120(10) 0.0120(10) 0.0003(9) 0.0003(9) 0.0003(9)
Si3 0.008(2) 0.013(2) 0.013(2) 0 0 0.001(1)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_type_symbol
_atom_site_occupancy
Na1 0 0 0 Uani 0.015(2) 2 a Na 1.
Ba1 0.25 0.5 0 Uani 0.0200(5) 6 d Ba 1.
Si1 0.25 0 0.5 Uani 0.009(1) 6 c Si 1.
Si2 0.1839(3) 0.1839(3) 0.1839(3) Uani 0.0120(6) 16 i Si 1.
Si3 0 0.3054(3) 0.1208(3) Uani 0.0117(9) 24 k Si 1.
loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 2.00 0.030 0.025 International_Tables_Vol_IV_Table_2.3.1
Ba Ba 6.00 -0.613 2.282 International_Tables_Vol_IV_Table_2.3.1
Si Si 46.00 0.072 0.071 International_Tables_Vol_IV_Table_2.3.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 Si2 3.273(2) 8_555 yes
Na1 Si3 3.375(3) 12_555 yes
Ba1 Si3 3.484(2) 8_555 yes
Ba1 Si1 3.6328(1) 4_555 yes
Si1 Si3 2.399(3) 4_555 yes
Si2 Si2 2.353(3) 1_666 yes
Si2 Si3 2.356(3) 3_555 yes
Si3 Si3 2.483(5) . yes
