#------------------------------------------------------------------------------
#$Date: 2017-08-31 13:55:36 +0300 (Thu, 31 Aug 2017) $
#$Revision: 1758 $
#$URL: svn://localhost/tcod/cif/20/00/25/20002504.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Theoretical Crystallography Open Database
# (TCOD), http://www.crystallography.net/tcod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20002504
loop_
_publ_author_name
'van de Streek, Jacco'
'Neumann, Marcus A.'
_publ_section_title
;
 Validation of molecular crystal structures from powder diffraction data
 with dispersion-corrected density functional theory (DFT-D)
;
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              1020
_journal_page_last               1032
_journal_paper_doi               10.1107/s2052520614022902
_journal_volume                  70
_journal_year                    2014
_chemical_formula_sum            'C52 H144 Si16'
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90.000000000000000
_cell_angle_beta                 90.000000000000000
_cell_angle_gamma                90.000000000000000
_cell_formula_units_Z            1
_cell_length_a                   12.454353857574512
_cell_length_b                   12.454353857574512
_cell_length_c                   12.454353857574512
_cod_data_source_file            ZZZWNG03_mi_ucf.cif
_cod_data_source_block           ZZZWNG03_mi_ucf
_cod_original_sg_symbol_H-M      'P 2_1 3'
_tcod_database_code              20002504
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 z,x,y
5 -x,y+1/2,-z+1/2
6 -z+1/2,-x,y+1/2
7 z+1/2,-x+1/2,-y
8 -z,x+1/2,-y+1/2
9 y,z,x
10 y+1/2,-z+1/2,-x
11 -y,z+1/2,-x+1/2
12 -y+1/2,-z,x+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.004745185922626 0.004745185922626 0.004745185922626
Si1 Si 0.094090978794942 0.094090978794942 0.094090978794942
Si2 Si 0.059858573265388 -0.139369899433470 0.004865451527865
C2 C 0.242939245424287 0.069799886083222 0.074636506420713
C3 C 0.104411721477836 -0.188142361111259 0.141573165398423
C4 C -0.040070330558970 -0.243385976250067 -0.043490213686235
C5 C 0.181108081529511 -0.157158914344836 -0.084833954964319
H6 H 0.270037755564884 0.084913916462499 -0.007821804664880
H7 H 0.285732995223111 0.126321509548938 0.127391985643207
H8 H 0.268444120214566 -0.011350690816949 0.097491399109578
H9 H 0.040643388283659 -0.184472621187681 0.202168213693250
H10 H 0.127601154422939 -0.272927141603847 0.132389597679733
H11 H 0.174626269744788 -0.145303850714818 0.173102410168070
H12 H -0.070735105633437 -0.226609780128424 -0.124314316628634
H13 H 0.002012754309794 -0.321151066127499 -0.046225159783453
H14 H -0.109069521316114 -0.253419073220155 0.010298234382424
H15 H 0.249316848366867 -0.107235893515195 -0.060177270077787
H16 H 0.205963698190402 -0.241693993789751 -0.078709673461296
H17 H 0.164834403866248 -0.140993257617213 -0.169871236678361