#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/29/8102976.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_8102976
loop_
_publ_author_name
'Zaikina, Julia V.'
'Kovnir, Kirill A.'
'Schwarz, Ulrich'
'Borrmann, Horst'
'Shevelkov, Andrei V.'
_publ_section_title
;
Crystal structure of silicon phosphorus telluride, Si₄₆₋ₓPₓTey 
(y = 7.35, 6.98, 6.88; x ≤ 2y), a cationic clathrate-I
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              177
_journal_page_last               180
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural
'Si~46-2x+~~\d~P~2x-~~\d~Te~x~ (x = 7.35, 6.98, 6.88)'
_chemical_formula_sum            'P14.7 Si31.3 Te7.35'
_chemical_formula_weight         2272.34
_chemical_name_common            'silicon-phosphorus telluride'
_chemical_name_systematic        'silicon-phosphorus telluride'
_space_group_IT_number           200
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2 2 3'
_symmetry_space_group_name_H-M   'P m -3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-06-27T12:00:00-00:00
_audit_creation_method           manual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.9702(3)
_cell_length_b                   9.9702(3)
_cell_length_c                   9.9702(3)
_cell_measurement_temperature    295(2)
_cell_volume                     991.09(5)
_computing_cell_refinement       'CSD (Akselrud, 1993)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'Atoms 5.1 (E. Dowty, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_details
;
scan:
    Number of images: 80
               Slice: 85.0000 - 205.0000
         Image width: 1.5000
            Exp time: 900.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 5.0000
                 Phi: 0.0000
                 XTD: 127.4000
              2theta: 0.0000
scan:
    Number of images: 80
               Slice: 85.0000 - 205.0000
         Image width: 1.5000
            Exp time: 900.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 5.0000
                 Phi: 120.0000
                 XTD: 127.4000
              2theta: 0.0000

;
_diffrn_measurement_device       'Rigaku R-AXIS SPIDER'
_diffrn_measurement_method       oscillation
_diffrn_radiation_detector       'IP detector'
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.5608
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37049
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         45.00
_diffrn_reflns_theta_min         2.79
_diffrn_source_current           20.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           60.0000
_exptl_absorpt_coefficient_mu    3.602
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    3.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1041
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.580
_refine_diff_density_min         -2.029
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         3039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.319
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0160
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0139P)²+0.1992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0363
_refine_ls_wR_factor_ref         0.0366
_reflns_number_gt                2896
_reflns_number_total             3039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409928.cff
_cod_data_source_block           SiPTe
_cod_original_sg_symbol_H-M      Pm-3
_cod_database_code               8102976
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Te1 Te 1 a 0.0000 0.0000 0.0000 Uani 0.00658(2) 1
Te2 Te 1 b 0.5000 0.5000 0.5000 Uani 0.00727(9) 0.3472(16)
Te3 Te 6 g 0.261824(9) 0.5000 0.0000 Uani 0.01249(1) 1
P1 P 6 f 0.24660(3) 0.0000 0.5000 Uani 0.00676(9) 0.39(4)
Si1 Si 6 f 0.24660(3) 0.0000 0.5000 Uani 0.00676(9) 0.61(4)
P21 P 8 i1 0.184364(17) 0.184364(17) 0.184364(17) Uani 0.00672(7) 0.11(3)
Si21 Si 8 i1 0.184364(17) 0.184364(17) 0.184364(17) Uani 0.00672(7) 0.89(3)
P22 P 8 i2 0.316791(14) 0.316791(14) 0.316791(14) Uani 0.00637(3) 1
P31 P 12 j 0.0000 0.30857(3) 0.11716(2) Uani 0.00723(5) 0.29(2)
Si31 Si 12 j 0.0000 0.30857(3) 0.11716(2) Uani 0.00723(5) 0.71(2)
Si32 Si 12 k 0.5000 0.38272(3) 0.19039(3) Uani 0.00797(3) 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0522 0.0431 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.9710 1.0960 '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
P31 P1 Si31 111.866(19) . 2_565 ?
P31 P1 P31 111.866(19) . 2_565 ?
Si31 P1 P31 0.000(12) 2_565 2_565 ?
P31 P1 Si32 109.014(4) . . ?
Si31 P1 Si32 109.013(4) 2_565 . ?
P31 P1 Si32 109.013(4) 2_565 . ?
P31 P1 Si32 109.013(4) . 2_565 ?
Si31 P1 Si32 109.013(4) 2_565 2_565 ?
P31 P1 Si32 109.013(4) 2_565 2_565 ?
Si32 P1 Si32 108.873(19) . 2_565 ?
P22 P21 P31 108.458(9) . . ?
P22 P21 Si31 108.458(9) . 9 ?
P31 P21 Si31 110.465(9) . 9 ?
P22 P21 P31 108.458(9) . 5 ?
P31 P21 P31 110.465(9) . 5 ?
Si31 P21 P31 110.465(9) 9 5 ?
P22 P21 P31 108.458(9) . 9 ?
P31 P21 P31 110.465(9) . 9 ?
Si31 P21 P31 0.000(16) 9 9 ?
P31 P21 P31 110.465(9) 5 9 ?
P22 P21 Si31 108.458(9) . 5 ?
P31 P21 Si31 110.465(9) . 5 ?
Si31 P21 Si31 110.465(9) 9 5 ?
P31 P21 Si31 0.000(12) 5 5 ?
P31 P21 Si31 110.465(9) 9 5 ?
P21 P22 Si32 107.773(8) . 9 ?
P21 P22 Si32 107.773(8) . . ?
Si32 P22 Si32 111.115(8) 9 . ?
P21 P22 Si32 107.773(8) . 5 ?
Si32 P22 Si32 111.115(8) 9 5 ?
Si32 P22 Si32 111.115(8) . 5 ?
P22 Si32 P22 104.222(12) 15_565 . ?
P22 Si32 P1 106.127(10) 15_565 . ?
P22 Si32 P1 106.127(10) . . ?
P22 Si32 Si32 106.500(7) 15_565 14_556 ?
P22 Si32 Si32 106.500(7) . 14_556 ?
P1 Si32 Si32 125.563(9) . 14_556 ?
P1 P31 P21 106.317(11) . . ?
P1 P31 Si21 106.317(11) . 16 ?
P21 P31 Si21 105.095(12) . 16 ?
P1 P31 P21 106.317(11) . 16 ?
P21 P31 P21 105.095(12) . 16 ?
Si21 P31 P21 0.000(2) 16 16 ?
P1 P31 Si31 124.067(9) . 14 ?
P21 P31 Si31 106.820(7) . 14 ?
Si21 P31 Si31 106.820(7) 16 14 ?
P21 P31 Si31 106.820(7) 16 14 ?
P1 P31 P31 124.067(9) . 14 ?
P21 P31 P31 106.820(7) . 14 ?
Si21 P31 P31 106.820(7) 16 14 ?
P21 P31 P31 106.820(7) 16 14 ?
Si31 P31 P31 0.000(12) 14 14 ?
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
P1 P31 2.3039(3) . ?
P1 Si31 2.3039(3) 2_565 ?
P1 P31 2.3039(3) 2_565 ?
P1 Si32 2.3334(3) . ?
P1 Si32 2.3334(3) 2_565 ?
P21 P22 2.2869(4) . ?
P21 P31 2.31546(19) . ?
P21 Si31 2.31546(19) 9 ?
P21 P31 2.31546(19) 5 ?
P21 P31 2.31546(19) 9 ?
P21 Si31 2.31546(19) 5 ?
P22 Si32 2.3145(2) 9 ?
P22 Si32 2.3145(2) . ?
P22 Si32 2.31452(19) 5 ?
Si32 P22 2.31452(19) 15_565 ?
Si32 Si32 2.3386(5) 14_556 ?
P31 Si21 2.31546(19) 16 ?
P31 P21 2.31546(19) 16 ?
P31 Si31 2.3362(5) 14 ?
P31 P31 2.3362(5) 14 ?
