#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/29/8102902.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_8102902
loop_
_publ_author_name
'Knaust, J. M.'
'Polyakova, L. A.'
'Dorhout, P. K.'
_publ_section_title
;
Crystal structures of octasodium dieuropium(II) bis[hexa-tellurodisilicate], 
Na₈Eu₂[Si₂Te₆]₂, octasodium dieuro- pium(II) 
bis[hexaselenodigermanate], Na₈Eu₂[Ge₂Se₆]₂, and nonasodium 
samarium(III) bis[hexaselenodisilicate], Na₉Sm[Si₂Se₆]₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              295
_journal_page_last               297
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'Na8 Eu2 (Si2 Te6)2'
_chemical_formula_sum            'Eu2 Na8 Si4 Te12'
_chemical_formula_weight         2131.40
_chemical_name_systematic
; 
octasodium europium bis(hexatellurodisilicate)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.667(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   7.6481(11)
_cell_length_b                   13.2228(19)
_cell_length_c                   8.4385(12)
_cell_measurement_reflns_used    691
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.2295
_cell_measurement_theta_min      4.5745
_cell_volume                     813.1(2)
_computing_cell_refinement       'SMART, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'X-Seed (Barbour, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2591
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    14.621
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.738576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were collected for decay and absorption using the program SADABS 
 based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         1038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0292
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                814
_reflns_number_total             1038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409827.cff
_cod_data_source_block           Eu2Na8Si4Te12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_database_code               8102902
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.0000 0.16648(6) 0.5000 0.0233(2) Uani 0.50 4 h d SP . .
Na1 Na 0.0000 0.16648(6) 0.5000 0.0233(2) Uani 0.50 4 h d SP . .
Na2 Na 0.0000 0.3313(3) 1.0000 0.0329(9) Uani 1 4 g d S . .
Na3 Na 0.5000 0.5000 1.0000 0.0368(13) Uani 1 2 a d S . .
Si1 Si 0.0474(3) 0.5000 0.6455(3) 0.0159(5) Uani 1 4 i d S . .
Te1 Te 0.23635(5) 0.34403(3) 0.74377(5) 0.02052(13) Uani 1 8 j d . . .
Te2 Te -0.23154(7) 0.5000 0.74178(7) 0.02107(16) Uani 1 4 i d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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
_geom_angle_publ_flag
Te2 Eu1 Te2 95.32(3) 7_456 3_545 ?
Te2 Eu1 Te1 174.913(16) 7_456 . ?
Te2 Eu1 Te1 88.186(14) 3_545 . ?
Te2 Eu1 Te1 88.186(14) 7_456 2_556 ?
Te2 Eu1 Te1 174.913(16) 3_545 2_556 ?
Te1 Eu1 Te1 88.56(3) . 2_556 ?
Te2 Eu1 Te1 88.495(17) 7_456 8_455 ?
Te2 Eu1 Te1 88.247(16) 3_545 8_455 ?
Te1 Eu1 Te1 87.926(15) . 8_455 ?
Te1 Eu1 Te1 95.544(16) 2_556 8_455 ?
Te2 Eu1 Te1 88.247(16) 7_456 7_556 ?
Te2 Eu1 Te1 88.495(17) 3_545 7_556 ?
Te1 Eu1 Te1 95.544(16) . 7_556 ?
Te1 Eu1 Te1 87.926(15) 2_556 7_556 ?
Te1 Eu1 Te1 175.16(3) 8_455 7_556 ?
Te2 Eu1 Eu1 47.659(13) 7_456 5_556 ?
Te2 Eu1 Eu1 47.659(13) 3_545 5_556 ?
Te1 Eu1 Eu1 135.718(12) . 5_556 ?
Te1 Eu1 Eu1 135.718(13) 2_556 5_556 ?
Te1 Eu1 Eu1 87.581(15) 8_455 5_556 ?
Te1 Eu1 Eu1 87.581(15) 7_556 5_556 ?
Te2 Eu1 Eu1 135.794(13) 7_456 7_556 ?
Te2 Eu1 Eu1 87.531(14) 3_545 7_556 ?
Te1 Eu1 Eu1 47.890(13) . 7_556 ?
Te1 Eu1 Eu1 87.39(2) 2_556 7_556 ?
Te1 Eu1 Eu1 135.71(2) 8_455 7_556 ?
Te1 Eu1 Eu1 47.654(9) 7_556 7_556 ?
Eu1 Eu1 Eu1 120.011(18) 5_556 7_556 ?
Te2 Eu1 Eu1 87.531(14) 7_456 7_456 ?
Te2 Eu1 Eu1 135.794(13) 3_545 7_456 ?
Te1 Eu1 Eu1 87.39(2) . 7_456 ?
Te1 Eu1 Eu1 47.890(13) 2_556 7_456 ?
Te1 Eu1 Eu1 47.654(9) 8_455 7_456 ?
Te1 Eu1 Eu1 135.71(2) 7_556 7_456 ?
Eu1 Eu1 Eu1 120.011(18) 5_556 7_456 ?
Eu1 Eu1 Eu1 119.98(4) 7_556 7_456 ?
Te1 Na2 Te1 173.98(12) . 2_557 ?
Te1 Na2 Te2 96.42(5) . 5_567 ?
Te1 Na2 Te2 79.39(4) 2_557 5_567 ?
Te1 Na2 Te2 79.39(4) . . ?
Te1 Na2 Te2 96.42(5) 2_557 . ?
Te2 Na2 Te2 93.07(9) 5_567 . ?
Te1 Na2 Te1 87.36(4) . 8_455 ?
Te1 Na2 Te1 96.77(4) 2_557 8_455 ?
Te2 Na2 Te1 176.125(12) 5_567 8_455 ?
Te2 Na2 Te1 86.788(14) . 8_455 ?
Te1 Na2 Te1 96.77(4) . 7_557 ?
Te1 Na2 Te1 87.36(4) 2_557 7_557 ?
Te2 Na2 Te1 86.788(14) 5_567 7_557 ?
Te2 Na2 Te1 176.125(12) . 7_557 ?
Te1 Na2 Te1 93.61(9) 8_455 7_557 ?
Te1 Na3 Te1 180.0 . 5_667 ?
Te1 Na3 Te1 100.250(17) . 2_657 ?
Te1 Na3 Te1 79.750(17) 5_667 2_657 ?
Te1 Na3 Te1 79.751(17) . 6_565 ?
Te1 Na3 Te1 100.249(17) 5_667 6_565 ?
Te1 Na3 Te1 180.0 2_657 6_565 ?
Te1 Na3 Te2 93.051(13) . 5_567 ?
Te1 Na3 Te2 86.949(13) 5_667 5_567 ?
Te1 Na3 Te2 86.949(13) 2_657 5_567 ?
Te1 Na3 Te2 93.051(13) 6_565 5_567 ?
Te1 Na3 Te2 86.949(13) . 1_655 ?
Te1 Na3 Te2 93.051(13) 5_667 1_655 ?
Te1 Na3 Te2 93.051(13) 2_657 1_655 ?
Te1 Na3 Te2 86.949(13) 6_565 1_655 ?
Te2 Na3 Te2 180.0 5_567 1_655 ?
Si1 Si1 Te2 108.53(12) 5_566 . ?
Si1 Si1 Te1 108.09(7) 5_566 6_565 ?
Te2 Si1 Te1 110.78(5) . 6_565 ?
Si1 Si1 Te1 108.09(7) 5_566 . ?
Te2 Si1 Te1 110.78(5) . . ?
Te1 Si1 Te1 110.47(8) 6_565 . ?
Si1 Te2 Na2 82.69(4) . 5_567 ?
Si1 Te2 Na2 82.69(4) . . ?
Na2 Te2 Na2 86.93(9) 5_567 . ?
Si1 Te2 Na1 103.49(4) . 7_456 ?
Na2 Te2 Na1 173.823(18) 5_567 7_456 ?
Na2 Te2 Na1 93.87(5) . 7_456 ?
Si1 Te2 Eu1 103.49(4) . 7_456 ?
Na2 Te2 Eu1 173.823(18) 5_567 7_456 ?
Na2 Te2 Eu1 93.87(5) . 7_456 ?
Na1 Te2 Eu1 0.00(2) 7_456 7_456 ?
Si1 Te2 Eu1 103.49(4) . 3_455 ?
Na2 Te2 Eu1 93.87(5) 5_567 3_455 ?
Na2 Te2 Eu1 173.823(18) . 3_455 ?
Na1 Te2 Eu1 84.68(3) 7_456 3_455 ?
Eu1 Te2 Eu1 84.68(3) 7_456 3_455 ?
Si1 Te2 Na1 103.49(4) . 3_455 ?
Na2 Te2 Na1 93.87(5) 5_567 3_455 ?
Na2 Te2 Na1 173.823(18) . 3_455 ?
Na1 Te2 Na1 84.68(3) 7_456 3_455 ?
Eu1 Te2 Na1 84.68(3) 7_456 3_455 ?
Eu1 Te2 Na1 0.0 3_455 3_455 ?
Si1 Te2 Na3 160.61(5) . 1_455 ?
Na2 Te2 Na3 83.270(14) 5_567 1_455 ?
Na2 Te2 Na3 83.270(14) . 1_455 ?
Na1 Te2 Na3 90.736(14) 7_456 1_455 ?
Eu1 Te2 Na3 90.736(14) 7_456 1_455 ?
Eu1 Te2 Na3 90.736(14) 3_455 1_455 ?
Na1 Te2 Na3 90.736(14) 3_455 1_455 ?
Si1 Te1 Na2 83.14(7) . . ?
Si1 Te1 Na3 82.88(4) . . ?
Na2 Te1 Na3 86.98(4) . . ?
Si1 Te1 Eu1 103.20(5) . . ?
Na2 Te1 Eu1 93.95(5) . . ?
Na3 Te1 Eu1 173.916(16) . . ?
Si1 Te1 Na1 103.22(5) . 7_556 ?
Na2 Te1 Na1 173.64(5) . 7_556 ?
Na3 Te1 Na1 93.967(15) . 7_556 ?
Eu1 Te1 Na1 84.456(16) . 7_556 ?
Si1 Te1 Eu1 103.22(5) . 7_556 ?
Na2 Te1 Eu1 173.64(5) . 7_556 ?
Na3 Te1 Eu1 93.967(15) . 7_556 ?
Eu1 Te1 Eu1 84.456(16) . 7_556 ?
Na1 Te1 Eu1 0.0 7_556 7_556 ?
Si1 Te1 Na2 160.87(6) . 7_557 ?
Na2 Te1 Na2 83.23(4) . 7_557 ?
Na3 Te1 Na2 83.07(4) . 7_557 ?
Eu1 Te1 Na2 91.06(5) . 7_557 ?
Na1 Te1 Na2 90.638(16) 7_556 7_557 ?
Eu1 Te1 Na2 90.638(16) 7_556 7_557 ?
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
Eu1 Te2 3.2683(7) 7_456 ?
Eu1 Te2 3.2683(7) 3_545 ?
Eu1 Te1 3.2792(7) . ?
Eu1 Te1 3.2792(7) 2_556 ?
Eu1 Te1 3.2916(5) 8_455 ?
Eu1 Te1 3.2916(5) 7_556 ?
Eu1 Eu1 4.4026(17) 5_556 ?
Eu1 Eu1 4.4161(9) 7_556 ?
Eu1 Eu1 4.4161(9) 7_456 ?
Na2 Te1 3.2161(5) . ?
Na2 Te1 3.2161(5) 2_557 ?
Na2 Te2 3.243(2) 5_567 ?
Na2 Te2 3.243(2) . ?
Na2 Te1 3.386(2) 8_455 ?
Na2 Te1 3.386(2) 7_557 ?
Na3 Te1 3.2169(5) . ?
Na3 Te1 3.2169(5) 5_667 ?
Na3 Te1 3.2169(5) 2_657 ?
Na3 Te1 3.2169(5) 6_565 ?
Na3 Te2 3.4175(6) 5_567 ?
Na3 Te2 3.4175(6) 1_655 ?
Si1 Si1 2.339(4) 5_566 ?
Si1 Te2 2.5025(19) . ?
Si1 Te1 2.5106(13) 6_565 ?
Si1 Te1 2.5106(13) . ?
Te2 Na2 3.243(2) 5_567 ?
Te2 Na1 3.2683(7) 7_456 ?
Te2 Eu1 3.2683(7) 7_456 ?
Te2 Eu1 3.2683(7) 3_455 ?
Te2 Na1 3.2683(7) 3_455 ?
Te2 Na3 3.4175(6) 1_455 ?
Te1 Na1 3.2916(5) 7_556 ?
Te1 Eu1 3.2916(5) 7_556 ?
Te1 Na2 3.386(2) 7_557 ?
