#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:53:18 +0200 (Mon, 07 Mar 2016) $
#$Revision: 821 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001078.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_20001078
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     HCNO
_chemical_formula_sum            'C H N O'
_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                90.00000000
_cell_angle_beta                 103.03312784
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            1
_cell_length_a                   3.21570035
_cell_length_b                   2.41055576
_cell_length_c                   3.92308106
_cell_volume                     29.627
_cod_data_source_file            0300.cif
_cod_data_source_block           HCNO
_cod_original_cell_volume        29.6268801604
_cod_chemical_formula_sum_orig   'H1 C1 N1 O1'
_tcod_database_code              20001078
_tcod_source_structure_database_id 0300
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0300
_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 0.576516 0.500000 0.565257 1
H H2 1 0.203595 0.000000 0.164116 1
N N3 1 0.423740 0.000000 0.398351 1
O O4 1 0.840209 0.500000 0.846317 1
