#------------------------------------------------------------------------------
#$Date: 2016-03-07 18:57:46 +0200 (Mon, 07 Mar 2016) $
#$Revision: 838 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/10/20001095.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_20001095
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     HCNO3
_chemical_formula_sum            'C2 H2 N2 O6'
_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                76.43959042
_cell_angle_beta                 89.96067023
_cell_angle_gamma                89.97277099
_cell_formula_units_Z            2
_cell_length_a                   4.47501532
_cell_length_b                   4.53263634
_cell_length_c                   5.11899493
_cell_volume                     100.937
_cod_data_source_file            0317.cif
_cod_data_source_block           HCNO3
_cod_original_cell_volume        100.937212345
_cod_chemical_formula_sum_orig   'H2 C2 N2 O6'
_tcod_database_code              20001095
_tcod_source_structure_database_id 0317
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0317
_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 0.101432 0.729144 0.262663 1
C C2 1 0.101426 0.229144 0.762663 1
H H3 1 0.601474 0.528450 0.282457 1
H H4 1 0.601467 0.028447 0.782452 1
N N5 1 0.601506 0.750161 0.165071 1
N N6 1 0.601499 0.250160 0.665070 1
O O7 1 0.101601 0.467617 0.243161 1
O O8 1 0.101596 0.967609 0.743159 1
O O9 1 0.853240 0.400171 0.774084 1
O O10 1 0.853246 0.900176 0.274082 1
O O11 1 0.349411 0.900267 0.273872 1
O O12 1 0.349404 0.400262 0.773872 1
