#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:33:12 +0200 (Mon, 07 Mar 2016) $
#$Revision: 990 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001245.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_20001245
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     AlH6C5ClO4
_chemical_formula_sum            'C5 H6 Al Cl 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                62.19691165
_cell_angle_beta                 77.27522926
_cell_angle_gamma                85.23458855
_cell_formula_units_Z            1
_cell_length_a                   5.12288742
_cell_length_b                   5.98748400
_cell_length_c                   6.01256434
_cell_volume                     159.086
_cod_data_source_file            0469.cif
_cod_data_source_block           AlH6C5ClO4
_cod_original_cell_volume        159.08588447
_cod_chemical_formula_sum_orig   'Al1 H6 C5 Cl1 O4'
_tcod_database_code              20001245
_tcod_source_structure_database_id 0469
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0469
_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 0.355110 0.108965 0.080707 1
C C2 1 0.693542 0.748003 0.781107 1
C C3 1 0.154434 0.407111 0.506504 1
C C4 1 0.749792 0.556732 0.035163 1
C C5 1 0.880894 0.662642 0.174346 1
C C6 1 0.878429 0.445533 0.450722 1
H H7 1 0.739602 0.483742 0.593131 1
H H8 1 0.804828 0.272041 0.469598 1
H H9 1 0.084670 0.728949 0.071672 1
H H10 1 0.772195 0.824312 0.181174 1
H H11 1 0.563518 0.458456 0.154407 1
H H12 1 0.884175 0.417376 0.001455 1
O O13 1 0.454799 0.764444 0.747042 1
O O14 1 0.883893 0.885842 0.597919 1
O O15 1 0.278615 0.203601 0.534818 1
O O16 1 0.275203 0.582022 0.513487 1
Al Al17 1 0.249198 0.907658 0.499626 1
