#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:58:40 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1105 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001359.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_20001359
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                82.58422657
_cell_angle_beta                 85.07230284
_cell_angle_gamma                65.90737159
_cell_formula_units_Z            1
_cell_length_a                   3.55560175
_cell_length_b                   4.05650125
_cell_length_c                   9.22040654
_cell_volume                     120.307
_cod_data_source_file            0598.cif
_cod_data_source_block           ZrH6C5O4
_cod_original_cell_volume        120.307126003
_cod_chemical_formula_sum_orig   'Zr1 H6 C5 O4'
_tcod_database_code              20001359
_tcod_source_structure_database_id 0598
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0598
_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 0.128650 0.961700 0.318228 1
O O2 1 0.805289 0.596427 0.322379 1
O O3 1 0.496777 0.155993 0.471335 1
O O4 1 0.256115 0.800751 0.081028 1
O O5 1 0.532780 0.220968 0.171779 1
C C6 1 0.433381 0.481213 0.504721 1
C C7 1 0.667154 0.460117 0.637532 1
C C8 1 0.452105 0.471081 0.062680 1
C C9 1 0.420155 0.614080 0.778325 1
C C10 1 0.620264 0.356435 0.912909 1
H H11 1 0.619427 0.090096 0.909471 1
H H12 1 0.945638 0.304206 0.912912 1
H H13 1 0.852527 0.614094 0.602195 1
H H14 1 0.876001 0.177710 0.663136 1
H H15 1 0.100840 0.653210 0.776486 1
H H16 1 0.415098 0.881810 0.784324 1
