#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/94/1529437.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_1529437
loop_
_publ_author_name
'K.S. Aleksandrov'
'V.N. Voronov'
'A.N. Vtyurin'
'A.S. Krylov'
'M.S. Molokeev'
'A.S. Oreshonkov'
'S.V. Goryainov'
'A.Yu. Likhacheva'
'A.I. Ancharov'
_publ_section_title
;
 Structure and lattice dynamics of the high-pressure phase in the ScF3
 crystal
;
_journal_issue                   3
_journal_name_full               'Physics of the Solid State'
_journal_page_first              564
_journal_page_last               569
_journal_paper_doi               10.1134/S1063783411030036
_journal_volume                  53
_journal_year                    2011
_chemical_formula_sum            'F3 Sc'
_chemical_name_systematic        ' ?'
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            6
_cell_length_a                   5.308874(3)
_cell_length_b                   5.308874(3)
_cell_length_c                   14.0704470(4)
_cell_volume                     343.4341(3)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.009996
_pd_meas_2theta_range_max        23.00579
_pd_meas_2theta_range_min        5.00300
_pd_meas_number_of_points        1802
_pd_proc_2theta_range_inc        0.009996
_pd_proc_2theta_range_max        23.0191
_pd_proc_2theta_range_min        5.0163
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.2277
_pd_proc_ls_prof_wR_expected     0.6926
_pd_proc_ls_prof_wR_factor       3.2812
_pd_proc_wavelength              0.367500
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     16
_refine_ls_number_reflns         68
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.2038
_cod_data_source_file            ScF3_13p8kbar.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_cell_volume        343.434(19)
_cod_original_sg_symbol_H-M      'R -3 C'
_cod_database_code               1529437
_cod_database_fobs_code          1529437
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       16.8404
_pd_proc_ls_prof_cwr_factor      13.6576
_pd_proc_ls_prof_cwr_expected    2.8829
_pd_proc_ls_prof_chi2            22.4438
_pd_proc_ls_prof_echi2           22.4438
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z+1/2
-x+y,y,z+1/2
x,x-y,z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
y,x,-z+1/2
x-y,-y,-z+1/2
-x,-x+y,-z+1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+5/6
-x+y+2/3,y+1/3,z+5/6
x+2/3,x-y+1/3,z+5/6
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
y+2/3,x+1/3,-z+5/6
x-y+2/3,-y+1/3,-z+5/6
-x+2/3,-x+y+1/3,-z+5/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
y+1/3,x+2/3,-z+1/6
x-y+1/3,-y+2/3,-z+1/6
-x+1/3,-x+y+2/3,-z+1/6
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Sc 0.00000 0.00000 0.00000 0.0168(11) 1.00000 Uiso Sc
F 0.60125(3) -0.39875(3) 0.25000 0.0131(12) 1.00001 Uiso F
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
sc 9.18900 9.02130 7.36790 0.57290 1.64090 136.10800 1.46800 51.35310 1.33290
0.15600 0.23500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
f 3.53920 10.28250 2.64120 4.29440 1.51700 0.26150 1.02430 26.14760 0.27760
0.00600 0.00600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
