#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:59:44 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1110 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001364.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_20001364
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     ZrH8(C3O2)2
_chemical_formula_sum            'C6 H8 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                84.64637295
_cell_angle_beta                 87.07969814
_cell_angle_gamma                76.90899085
_cell_formula_units_Z            1
_cell_length_a                   3.99948407
_cell_length_b                   5.97804745
_cell_length_c                   7.63619336
_cell_volume                     176.970
_cod_data_source_file            0605.cif
_cod_data_source_block           ZrH8(C3O2)2
_cod_original_cell_volume        176.970298032
_cod_chemical_formula_sum_orig   'Zr1 H8 C6 O4'
_tcod_database_code              20001364
_tcod_source_structure_database_id 0605
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0605
_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 0.946044 0.359856 0.596277 1
O O2 1 0.440462 0.661624 0.644535 1
O O3 1 0.080115 0.637561 0.712145 1
O O4 1 0.695956 0.867939 0.999602 1
O O5 1 0.999779 0.585212 0.342680 1
C C6 1 0.503730 0.209555 0.532814 1
C C7 1 0.723190 0.084815 0.423303 1
C C8 1 0.018147 0.150398 0.860199 1
C C9 1 0.398606 0.474240 0.104948 1
C C10 1 0.206953 0.636876 0.227365 1
C C11 1 0.857571 0.000931 0.933857 1
H H12 1 0.670721 0.475414 0.099664 1
H H13 1 0.211287 0.199412 0.932057 1
H H14 1 0.359690 0.301727 0.141642 1
H H15 1 0.244934 0.814017 0.213376 1
H H16 1 0.666698 0.979778 0.324127 1
H H17 1 0.010282 0.072055 0.421601 1
H H18 1 0.306172 0.537711 0.972037 1
H H19 1 0.440395 0.816807 0.678352 1
