#------------------------------------------------------------------------------
#$Date: 2017-08-31 13:55:36 +0300 (Thu, 31 Aug 2017) $
#$Revision: 1758 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/23/20002341.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_20002341
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            'C12 D18'
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                89.996278393361877
_cell_angle_beta                 89.996278393361877
_cell_angle_gamma                89.996278393361877
_cell_formula_units_Z            1
_cell_length_a                   6.211024487157217
_cell_length_b                   6.211024487157217
_cell_length_c                   6.211024487157217
_cod_data_source_file            HMBENZ06_SpGr_reint_mi_ucf.cif
_cod_data_source_block           HMBENZ06_SpGr_reint_mi_ucf
_cod_original_sg_symbol_H-M      'R -3'
_tcod_database_code              20002341
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 -x,-y,-z
5 -z,-x,-y
6 -y,-z,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.432768604281108 0.381945872578058 0.682072687408273
C4 C 0.354428868556345 0.248917440049489 0.870217787245045
D1 D 0.178214063188342 0.250147028859340 0.881390991515468
D2 D 0.415917824918680 0.307536498211116 1.026157926083132
D3 D 0.404066259648548 0.080361072453155 0.854415839266992
