#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:56:46 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1096 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001350.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_20001350
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     ZrH2C3O4
_chemical_formula_sum            'C3 H2 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                83.41014799
_cell_angle_beta                 78.42935833
_cell_angle_gamma                67.28522594
_cell_formula_units_Z            1
_cell_length_a                   4.11698558
_cell_length_b                   4.54483046
_cell_length_c                   5.72695789
_cell_volume                     96.755
_cod_data_source_file            0589.cif
_cod_data_source_block           ZrH2C3O4
_cod_original_cell_volume        96.7545588342
_cod_chemical_formula_sum_orig   'Zr1 H2 C3 O4'
_tcod_database_code              20001350
_tcod_source_structure_database_id 0589
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0589
_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 0.760707 0.150609 0.562920 1
O O2 1 0.103683 0.710143 0.482664 1
O O3 1 0.447038 0.218389 0.325602 1
O O4 1 0.289415 0.149050 0.839003 1
O O5 1 0.720800 0.455153 0.844412 1
C C6 1 0.092619 0.454905 0.350767 1
C C7 1 0.002473 0.605949 0.105520 1
C C8 1 0.009802 0.390009 0.924774 1
H H9 1 0.195184 0.716378 0.027825 1
H H10 1 0.734270 0.787775 0.133852 1
