#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:32:59 +0200 (Mon, 07 Mar 2016) $
#$Revision: 989 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001244.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_20001244
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                84.81328790
_cell_angle_beta                 75.31317922
_cell_angle_gamma                86.16748420
_cell_formula_units_Z            1
_cell_length_a                   4.87841291
_cell_length_b                   5.53925717
_cell_length_c                   6.61205143
_cell_volume                     171.951
_cod_data_source_file            0468.cif
_cod_data_source_block           AlH6C5ClO4
_cod_original_cell_volume        171.951310761
_cod_chemical_formula_sum_orig   'Al1 H6 C5 Cl1 O4'
_tcod_database_code              20001244
_tcod_source_structure_database_id 0468
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0468
_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 0.002633 0.561773 0.761103 1
C C2 1 0.192613 0.321038 0.159156 1
C C3 1 0.533620 0.938852 0.479790 1
C C4 1 0.443097 0.238163 0.992293 1
C C5 1 0.389590 0.049174 0.853097 1
C C6 1 0.577184 0.110497 0.628513 1
H H7 1 0.513906 0.292421 0.572690 1
H H8 1 0.800208 0.110619 0.629588 1
H H9 1 0.443077 0.865231 0.911453 1
H H10 1 0.166623 0.055798 0.849816 1
H H11 1 0.517193 0.403667 0.897837 1
H H12 1 0.614879 0.178091 0.066525 1
O O13 1 0.256844 0.512599 0.247225 1
O O14 1 0.958043 0.231942 0.210721 1
O O15 1 0.723112 0.778282 0.399767 1
O O16 1 0.287959 0.946278 0.439962 1
Al Al17 1 0.069357 0.695406 0.439881 1
