#------------------------------------------------------------------------------
#$Date: 2016-03-07 15:16:42 +0200 (Mon, 07 Mar 2016) $
#$Revision: 535 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000795.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_20000795
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     H2CO
_chemical_formula_sum            'C4 H8 O4'
_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                 90.00000000
_cell_angle_gamma                90.00000000
_cell_formula_units_Z            4
_cell_length_a                   3.57314015
_cell_length_b                   4.42528470
_cell_length_c                   6.87486076
_cell_volume                     108.706
_cod_data_source_file            0015.cif
_cod_data_source_block           H2CO
_cod_original_cell_volume        108.706414997
_cod_chemical_formula_sum_orig   'H8 C4 O4'
_tcod_database_code              20000795
_tcod_source_structure_database_id 0015
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0015
_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 0.332584 0.380973 0.581088 1
C C2 1 0.832584 0.119027 0.418912 1
C C3 1 0.167416 0.619027 0.081088 1
C C4 1 0.667416 0.880973 0.918912 1
H H5 1 0.014827 0.629667 0.217357 1
H H6 1 0.321461 0.408622 0.067152 1
H H7 1 0.514827 0.870333 0.782643 1
H H8 1 0.821461 0.091378 0.932848 1
H H9 1 0.485173 0.370333 0.717357 1
H H10 1 0.178539 0.591378 0.567152 1
H H11 1 0.985173 0.129667 0.282643 1
H H12 1 0.678539 0.908622 0.432848 1
O O13 1 0.087617 0.124944 0.581341 1
O O14 1 0.587617 0.375056 0.418659 1
O O15 1 0.412383 0.875056 0.081341 1
O O16 1 0.912383 0.624944 0.918659 1
