#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:58:27 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1104 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001358.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_20001358
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     ZrH6C5O4
_chemical_formula_sum            'C5 H6 O4 Zr'
_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                107.94203776
_cell_angle_beta                 98.38947615
_cell_angle_gamma                111.56299098
_cell_formula_units_Z            1
_cell_length_a                   5.20008017
_cell_length_b                   5.76115242
_cell_length_c                   6.01845899
_cell_volume                     152.536
_cod_data_source_file            0597.cif
_cod_data_source_block           ZrH6C5O4
_cod_original_cell_volume        152.535688815
_cod_chemical_formula_sum_orig   'Zr1 H6 C5 O4'
_tcod_database_code              20001358
_tcod_source_structure_database_id 0597
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0597
_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
Zr Zr1 1 0.327561 0.769600 0.657029 1
O O2 1 0.471299 0.463725 0.701811 1
O O3 1 0.882079 0.383780 0.461262 1
O O4 1 0.178846 0.786690 0.954932 1
O O5 1 0.144215 0.952427 0.433492 1
C C6 1 0.479696 0.491595 0.110147 1
C C7 1 0.794568 0.065665 0.852213 1
C C8 1 0.414641 0.581012 0.295848 1
C C9 1 0.706461 0.251407 0.879874 1
C C10 1 0.551109 0.397266 0.893579 1
H H11 1 0.201541 0.657335 0.021768 1
H H12 1 0.010059 0.083458 0.905834 1
H H13 1 0.812365 0.286290 0.283482 1
H H14 1 0.719738 0.409092 0.516705 1
H H15 1 0.119148 0.897887 0.254848 1
H H16 1 0.230846 0.156822 0.507327 1
