#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:57:37 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1100 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001354.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_20001354
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                103.82400001
_cell_angle_beta                 103.80770845
_cell_angle_gamma                117.98521263
_cell_formula_units_Z            1
_cell_length_a                   5.63608983
_cell_length_b                   5.83391870
_cell_length_c                   6.05537036
_cell_volume                     155.790
_cod_data_source_file            0593.cif
_cod_data_source_block           ZrH6C5O4
_cod_original_cell_volume        155.789939718
_cod_chemical_formula_sum_orig   'Zr1 H6 C5 O4'
_tcod_database_code              20001354
_tcod_source_structure_database_id 0593
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0593
_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 0.251087 0.261704 0.226025 1
O O2 1 0.246635 0.831483 0.195980 1
O O3 1 0.699710 0.459251 0.497438 1
O O4 1 0.499134 0.271016 0.965566 1
O O5 1 0.579616 0.766063 0.930657 1
C C6 1 0.820850 0.976108 0.905630 1
C C7 1 0.044910 0.082265 0.467692 1
C C8 1 0.954502 0.492838 0.585031 1
C C9 1 0.238812 0.631945 0.218821 1
C C10 1 0.002884 0.283188 0.519568 1
H H11 1 0.641392 0.810949 0.109615 1
H H12 1 0.742853 0.928044 0.707444 1
H H13 1 0.018669 0.928014 0.544957 1
H H14 1 0.667958 0.248931 0.989365 1
H H15 1 0.526977 0.403348 0.883595 1
H H16 1 0.141482 0.701943 0.724535 1
