#------------------------------------------------------------------------------
#$Date: 2017-08-31 13:55:36 +0300 (Thu, 31 Aug 2017) $
#$Revision: 1758 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/24/20002451.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_20002451
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            'C16 Br16 Se4'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2014-10-03
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.0805
_cell_angle_gamma                90.0000
_cell_formula_units_Z            1
_cell_length_a                   14.8375
_cell_length_b                   4.0000
_cell_length_c                   13.9870
_cod_data_source_file            SILVEP_mi_ucf.cif
_cod_data_source_block           SILVEP
_cod_original_sg_symbol_H-M      P21/C
_tcod_database_code              20002451
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Br1 Br 0.11000 0.25483 0.54161 0.00000 Uiso 1.00
Br2 Br 0.08743 0.67704 0.31586 0.00000 Uiso 1.00
Br3 Br 0.29069 0.76253 0.22027 0.00000 Uiso 1.00
Br4 Br 0.47394 0.37954 0.36244 0.00000 Uiso 1.00
Se1 Se 0.32215 0.22738 0.50642 0.00000 Uiso 1.00
C1 C 0.20353 0.35706 0.46718 0.00000 Uiso 1.00
C2 C 0.19738 0.51863 0.38036 0.00000 Uiso 1.00
C3 C 0.28197 0.55168 0.33971 0.00000 Uiso 1.00
C4 C 0.35480 0.41214 0.39335 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
Br1 C1 1.866 . S
Br2 C2 1.888 . S
Br3 C3 1.888 . S
Br4 C4 1.868 . S
Se1 C1 1.861 . S
Se1 C4 1.856 . S
C1 C2 1.370 . D
C2 C3 1.438 . S
C3 C4 1.368 . D
