Crystal structure of silicon phosphorus telluride, Si~46-x~P~x~Te~y~ (y = 7.35, 6.98, 6.88; x ≤ 2y), a cationic clathrate-I
Zaikina, Julia V.; Kovnir, Kirill A.; Schwarz, Ulrich; Borrmann, Horst; Shevelkov, Andrei V.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 177–180; doi:

data_8102976
_publ_section_title
;
Crystal structure of silicon phosphorus telluride, Si~46-x~P~x~Te~y~ 
(y = 7.35, 6.98, 6.88; x &#x2264; 2y), a cationic clathrate-I
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur 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/[\s^2^(Fo^2^)+(0.0139P)^2^+0.1992P] where P=(Fo^2^+2Fc^2^)/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