#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:46:06 +0200 (Mon, 07 Mar 2016) $
#$Revision: 798 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001055.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_20001055
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     H5C7NO2
_chemical_formula_sum            'C7 H5 N O2'
_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                108.85431526
_cell_angle_beta                 91.79333531
_cell_angle_gamma                93.32520289
_cell_formula_units_Z            1
_cell_length_a                   3.64368315
_cell_length_b                   5.43180486
_cell_length_c                   6.89898205
_cell_volume                     128.818
_cod_data_source_file            0277.cif
_cod_data_source_block           H5C7NO2
_cod_original_cell_volume        128.818039895
_cod_chemical_formula_sum_orig   'H5 C7 N1 O2'
_tcod_database_code              20001055
_tcod_source_structure_database_id 0277
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0277
_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 0.377973 0.782272 0.561117 1
C C2 1 0.323852 0.701029 0.347433 1
C C3 1 0.530399 0.616253 0.654932 1
C C4 1 0.404499 0.448385 0.231113 1
C C5 1 0.642065 0.372076 0.535130 1
C C6 1 0.570304 0.285722 0.325363 1
C C7 1 0.235328 0.323711 0.022162 1
H H8 1 0.764666 0.247097 0.609361 1
H H9 1 0.190280 0.823361 0.273929 1
H H10 1 0.284454 0.965557 0.655318 1
H H11 1 0.634196 0.093396 0.231110 1
H H12 1 0.761562 0.616241 0.922061 1
N N13 1 0.526205 0.681548 0.875416 1
O O14 1 0.229089 0.446668 0.878006 1
O O15 1 0.054169 0.112254 0.972754 1
