#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/00/2310057.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310057
loop_
_publ_author_name
'Matsunaga, Toshiyuki'
'Kojima, Rie'
'Yamada, Noboru'
'Kubota, Yoshiki'
'Kifune, Kouichi'
_publ_section_title
;
 Structural transformation of Sb-based high-speed phase-change material
;
_journal_coeditor_code           DK5006
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              559
_journal_page_last               570
_journal_paper_doi               10.1107/S0108768112039961
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Sb0.87 Te0.13'
_chemical_formula_weight         122.5
_chemical_name_systematic        ' ?'
_space_group_ssg_name            R-3m(00\g)00
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.3181
_cell_length_b                   4.3181
_cell_length_c                   5.7267
_cell_measurement_temperature    773
_cell_modulation_dimension       1
_cell_volume                     92.474
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      773
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     0.41853
_exptl_absorpt_coefficient_mu    4.741
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    6.5977
_exptl_crystal_F_000             1841
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        30.500
_pd_meas_2theta_range_min        3.020
_pd_meas_number_of_points        1375
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        30.5
_pd_proc_2theta_range_min        3.02
_pd_proc_ls_background_function  '36 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0201
_pd_proc_ls_prof_wR_expected     0.0238
_pd_proc_ls_prof_wR_factor       0.0294
_refine_ls_extinction_method     none
_refine_ls_number_parameters     59
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.6283
_refine_ls_shift/su_mean         0.0389
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0176
_refine_ls_wR_factor_ref         0.0178
_cod_data_source_file            dk5006.cif
_cod_data_source_block           IV
_cod_original_cell_volume        92.47212
_cod_database_code               2310057
loop_
_space_group_symop_ssg_id
_space_group_symop_ssg_operation_algebraic
1 x1,x2,x3,x4
2 -x2,x1-x2,x3,x4
3 -x2,-x1,x3,x4
4 -x1+x2,-x1,x3,x4
5 x1,x1-x2,x3,x4
6 -x1+x2,x2,x3,x4
7 -x1,-x2,-x3,-x4
8 x2,-x1+x2,-x3,-x4
9 x2,x1,-x3,-x4
10 x1-x2,x1,-x3,-x4
11 -x1,-x1+x2,-x3,-x4
12 x1-x2,-x2,-x3,-x4
13 2/3+x1,1/3+x2,1/3+x3,x4
14 2/3-x2,1/3+x1-x2,1/3+x3,x4
15 2/3-x2,1/3-x1,1/3+x3,x4
16 2/3-x1+x2,1/3-x1,1/3+x3,x4
17 2/3+x1,1/3+x1-x2,1/3+x3,x4
18 2/3-x1+x2,1/3+x2,1/3+x3,x4
19 2/3-x1,1/3-x2,1/3-x3,-x4
20 2/3+x2,1/3-x1+x2,1/3-x3,-x4
21 2/3+x2,1/3+x1,1/3-x3,-x4
22 2/3+x1-x2,1/3+x1,1/3-x3,-x4
23 2/3-x1,1/3-x1+x2,1/3-x3,-x4
24 2/3+x1-x2,1/3-x2,1/3-x3,-x4
25 1/3+x1,2/3+x2,2/3+x3,x4
26 1/3-x2,2/3+x1-x2,2/3+x3,x4
27 1/3-x2,2/3-x1,2/3+x3,x4
28 1/3-x1+x2,2/3-x1,2/3+x3,x4
29 1/3+x1,2/3+x1-x2,2/3+x3,x4
30 1/3-x1+x2,2/3+x2,2/3+x3,x4
31 1/3-x1,2/3-x2,2/3-x3,-x4
32 1/3+x2,2/3-x1+x2,2/3-x3,-x4
33 1/3+x2,2/3+x1,2/3-x3,-x4
34 1/3+x1-x2,2/3+x1,2/3-x3,-x4
35 1/3-x1,2/3-x1+x2,2/3-x3,-x4
36 1/3+x1-x2,2/3-x2,2/3-x3,-x4
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Sb Sb1 0 0 0 0.03832(14) Uani d 0.870 3
Te Te1 0 0 0 0.03832(12) Uani d 0.130 3
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
_atom_site_aniso_type_symbol
Sb1 0.03681(14) 0.03681(14) 0.0413(3) 0.01841(7) 0 0 Sb
Te1 0.03681(14) 0.03681 0.0413(3) 0.018405 0 0 Te
loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Sb1 x 1 0 0
Sb1 y 1 0 0
Sb1 z 1 0 -0.03059(15)
Sb1 x 2 0 0
Sb1 y 2 0 0
Sb1 z 2 0 0.0105(3)
Sb1 x 3 0 0
Sb1 y 3 0 0
Sb1 z 3 0 0
Te1 x 1 0 0
Te1 y 1 0 0
Te1 z 1 0 -0.285(3)
loop_
_atom_site_Fourier_wave_vector_seq_id
_atom_site_Fourier_wave_vector_x
_atom_site_Fourier_wave_vector_z
1 0.00000 1.56522
2 0.00000 3.13043
3 0.00000 4.69565
loop_
_atom_site_occ_special_func_atom_site_label
_atom_site_occ_special_func_crenel_c
_atom_site_occ_special_func_crenel_w
Sb1 0 0.8696
Te1 0.5 0.1304
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb -2.917 0.604 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
Te -2.165 0.656 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.00000 0.00000 1.56522
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
_geom_bond_distance_max
_geom_bond_distance_min
_geom_bond_distance_av
Sb1 Sb1 13_445 yes 3.3530(8) 2.9339(7) 3.1499(14)
Sb1 Sb1 13_455 yes 3.3530(8) 2.9339(7) 3.1499(14)
Sb1 Sb1 13_555 yes 3.3530(8) 2.9339(7) 3.1499(14)
Sb1 Sb1 25_444 yes 3.3530(8) 2.9339(7) 3.1499(14)
Sb1 Sb1 25_544 yes 3.3530(8) 2.9339(7) 3.1499(14)
Sb1 Sb1 25_554 yes 3.3530(8) 2.9339(7) 3.1499(14)
Sb1 Te1 13_445 yes 3.4307(9) 2.8798(9) 3.1483(6)
Sb1 Te1 13_455 yes 3.4307(9) 2.8798(9) 3.1483(6)
Sb1 Te1 13_555 yes 3.4307(9) 2.8798(9) 3.1483(6)
Sb1 Te1 25_444 yes 3.4316(9) 2.8804(9) 3.1491(6)
Sb1 Te1 25_544 yes 3.4316(9) 2.8804(9) 3.1491(6)
Sb1 Te1 25_554 yes 3.4316(9) 2.8804(9) 3.1491(6)
