#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:33:26 +0200 (Mon, 07 Mar 2016) $
#$Revision: 991 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001246.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_20001246
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     AlH8C5ClO5
_chemical_formula_sum            'C5 H8 Al Cl O5'
_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                78.25333479
_cell_angle_beta                 82.18508435
_cell_angle_gamma                71.69297319
_cell_formula_units_Z            1
_cell_length_a                   5.18467180
_cell_length_b                   5.28230832
_cell_length_c                   7.13536110
_cell_volume                     181.094
_cod_data_source_file            0470.cif
_cod_data_source_block           AlH8C5ClO5
_cod_original_cell_volume        181.094216127
_cod_chemical_formula_sum_orig   'Al1 H8 C5 Cl1 O5'
_tcod_database_code              20001246
_tcod_source_structure_database_id 0470
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0470
_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
Cl Cl1 1 0.945906 0.420476 0.540911 1
C C2 1 0.302462 0.399463 0.101060 1
C C3 1 0.410807 0.891727 0.564685 1
C C4 1 0.502605 0.256543 0.954325 1
C C5 1 0.397938 0.060576 0.875598 1
C C6 1 0.546686 0.011390 0.679478 1
H H7 1 0.572147 0.197500 0.591143 1
H H8 1 0.753137 0.874227 0.699106 1
H H9 1 0.432733 0.868761 0.975299 1
H H10 1 0.179603 0.146514 0.861501 1
H H11 1 0.529506 0.420030 0.839255 1
H H12 1 0.703035 0.158321 0.007733 1
H H13 1 0.736784 0.978983 0.296845 1
H H14 1 0.952816 0.163449 0.224063 1
O O15 1 0.408904 0.497234 0.220046 1
O O16 1 0.051897 0.436080 0.104233 1
O O17 1 0.447564 0.915375 0.378497 1
O O18 1 0.249668 0.749119 0.640256 1
O O19 1 0.932095 0.979652 0.279159 1
Al Al20 1 0.191049 0.687660 0.394503 1
