#------------------------------------------------------------------------------
#$Date: 2016-03-07 17:52:59 +0200 (Mon, 07 Mar 2016) $
#$Revision: 668 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/09/20000926.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_20000926
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     H2C2O
_chemical_formula_sum            'C8 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                90.10144071
_cell_angle_beta                 89.99984201
_cell_angle_gamma                90.00132427
_cell_formula_units_Z            4
_cell_length_a                   4.78572527
_cell_length_b                   4.83685678
_cell_length_c                   6.58916163
_cell_volume                     152.525
_cod_data_source_file            0148.cif
_cod_data_source_block           H2C2O
_cod_original_cell_volume        152.524802636
_cod_chemical_formula_sum_orig   'H8 C8 O4'
_tcod_database_code              20000926
_tcod_source_structure_database_id 0148
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0148
_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 0.944947 0.097348 0.056218 1
C C2 1 0.095193 0.370124 0.041141 1
C C3 1 0.444653 0.386968 0.555771 1
C C4 1 0.944652 0.597030 0.924115 1
C C5 1 0.444951 0.886648 0.423671 1
C C6 1 0.595206 0.613880 0.438748 1
C C7 1 0.594972 0.114114 0.541124 1
C C8 1 0.094964 0.869892 0.938765 1
H H9 1 0.727981 0.108326 0.006363 1
H H10 1 0.944743 0.028962 0.214717 1
H H11 1 0.227950 0.375740 0.505329 1
H H12 1 0.443598 0.456246 0.714238 1
H H13 1 0.943599 0.527750 0.765649 1
H H14 1 0.727947 0.608247 0.974556 1
H H15 1 0.444748 0.955031 0.265171 1
H H16 1 0.227984 0.875659 0.473523 1
O O17 1 0.832901 0.586724 0.370097 1
O O18 1 0.332895 0.397296 0.109798 1
O O19 1 0.832330 0.087223 0.610372 1
O O20 1 0.332334 0.896798 0.869520 1
