#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:59:58 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1111 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001365.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_20001365
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                79.13478003
_cell_angle_beta                 86.88625496
_cell_angle_gamma                71.38873889
_cell_formula_units_Z            1
_cell_length_a                   3.73080776
_cell_length_b                   4.78313074
_cell_length_c                   9.33774692
_cell_volume                     155.084
_cod_data_source_file            0606.cif
_cod_data_source_block           ZrH8(C3O2)2
_cod_original_cell_volume        155.083672731
_cod_chemical_formula_sum_orig   'Zr1 H8 C6 O4'
_tcod_database_code              20001365
_tcod_source_structure_database_id 0606
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0606
_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 0.366197 0.873239 0.298066 1
O O2 1 0.267188 0.217450 0.397828 1
O O3 1 0.918286 0.718187 0.385392 1
O O4 1 0.540285 0.624545 0.118240 1
O O5 1 0.826025 0.125150 0.143697 1
C C6 1 0.243902 0.477808 0.449289 1
C C7 1 0.234765 0.427410 0.615165 1
C C8 1 0.627827 0.379631 0.070403 1
C C9 1 0.229022 0.706998 0.673996 1
C C10 1 0.230697 0.678166 0.841023 1
C C11 1 0.498298 0.379134 0.919672 1
H H12 1 0.756780 0.303738 0.856887 1
H H13 1 0.374115 0.197665 0.930824 1
H H14 1 0.317632 0.860592 0.866622 1
H H15 1 0.946560 0.712303 0.885513 1
H H16 1 0.486033 0.239293 0.654278 1
H H17 1 0.989764 0.354953 0.653325 1
H H18 1 0.983553 0.893902 0.628758 1
H H19 1 0.475092 0.770848 0.630740 1
