#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:58:15 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1103 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001357.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_20001357
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                95.30953858
_cell_angle_beta                 96.51875280
_cell_angle_gamma                115.22427536
_cell_formula_units_Z            1
_cell_length_a                   4.06581311
_cell_length_b                   4.65875603
_cell_length_c                   8.39442467
_cell_volume                     141.145
_cod_data_source_file            0596.cif
_cod_data_source_block           ZrH6C5O4
_cod_original_cell_volume        141.145103158
_cod_chemical_formula_sum_orig   'Zr1 H6 C5 O4'
_tcod_database_code              20001357
_tcod_source_structure_database_id 0596
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0596
_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 0.033641 0.208971 0.289866 1
O O2 1 0.544776 0.254592 0.272694 1
O O3 1 0.058606 0.886074 0.458999 1
O O4 1 0.369266 0.985638 0.906890 1
O O5 1 0.618395 0.767188 0.143159 1
C C6 1 0.042065 0.619119 0.494629 1
C C7 1 0.858042 0.521882 0.640554 1
C C8 1 0.280713 0.579011 0.089395 1
C C9 1 0.058960 0.431752 0.781510 1
C C10 1 0.130871 0.666484 0.936405 1
H H11 1 0.454322 0.127413 0.012098 1
H H12 1 0.866793 0.659106 0.955879 1
H H13 1 0.601184 0.307424 0.591419 1
H H14 1 0.786620 0.712394 0.685375 1
H H15 1 0.317874 0.439904 0.756522 1
H H16 1 0.888021 0.189748 0.801875 1
