#------------------------------------------------------------------------------
#$Date: 2016-03-07 15:37:04 +0200 (Mon, 07 Mar 2016) $
#$Revision: 550 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/08/20000809.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_20000809
loop_
_publ_author_name
'Huan, Tran Doan'
'Mannodi-Kanakkithodi, Arun'
'Kim, Chiho'
'Sharma, Vinit'
'Pilania, Ghanshyam'
'Ramprasad, Rampi'
_publ_section_title
;
 A polymer dataset for accelerated property prediction and design
;
_journal_name_full               'Sci. Data'
_journal_page_first              160012
_journal_paper_doi               10.1038/sdata.2016.12
_journal_volume                  3
_journal_year                    2016
_chemical_formula_structural     H3C3N
_chemical_formula_sum            'C6 H6 N2'
_space_group_IT_number           1
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90.00270314
_cell_angle_beta                 90.00270314
_cell_angle_gamma                132.66741211
_cell_formula_units_Z            2
_cell_length_a                   5.68676853
_cell_length_b                   5.68676853
_cell_length_c                   5.13150956
_cell_volume                     122.023
_cod_data_source_file            0030.cif
_cod_data_source_block           H3C3N
_cod_original_cell_volume        122.02278143
_cod_chemical_formula_sum_orig   'H6 C6 N2'
_tcod_database_code              20000809
_tcod_source_structure_database_id 0030
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0030
_tcod_source_structure_database_version 1.2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C1 1 0.665037 0.665025 0.404306 1
C C2 1 0.665025 0.665037 0.904306 1
C C3 1 0.485405 0.468061 0.654285 1
C C4 1 0.468061 0.485405 0.154285 1
C C5 1 0.429189 0.175187 0.654273 1
C C6 1 0.175187 0.429189 0.154273 1
H H7 1 0.887399 0.717038 0.387878 1
H H8 1 0.717038 0.887399 0.887878 1
H H9 1 0.717197 0.887441 0.420732 1
H H10 1 0.887441 0.717197 0.920732 1
H H11 1 0.250280 0.395385 0.654272 1
H H12 1 0.395385 0.250280 0.154272 1
N N13 1 0.377771 0.939586 0.654253 1
N N14 1 0.939586 0.377771 0.154253 1
