#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:57:12 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1098 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001352.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_20001352
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     ZrH4(CO)4
_chemical_formula_sum            'C4 H4 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                105.14208131
_cell_angle_beta                 90.03807937
_cell_angle_gamma                100.25072083
_cell_formula_units_Z            1
_cell_length_a                   3.68997892
_cell_length_b                   4.54419428
_cell_length_c                   7.13800517
_cell_volume                     113.550
_cod_data_source_file            0591.cif
_cod_data_source_block           ZrH4(CO)4
_cod_original_cell_volume        113.550173556
_cod_chemical_formula_sum_orig   'Zr1 H4 C4 O4'
_tcod_database_code              20001352
_tcod_source_structure_database_id 0591
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0591
_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 0.968162 0.730031 0.645960 1
O O2 1 0.881877 0.297607 0.486267 1
O O3 1 0.501290 0.889205 0.569540 1
O O4 1 0.107228 0.155580 0.895034 1
O O5 1 0.445043 0.576375 0.828354 1
C C6 1 0.768049 0.973559 0.435269 1
C C7 1 0.614808 0.862131 0.226613 1
C C8 1 0.345985 0.406046 0.946273 1
C C9 1 0.504119 0.511612 0.152369 1
H H10 1 0.820692 0.947669 0.134774 1
H H11 1 0.373575 0.966395 0.215076 1
H H12 1 0.305744 0.417653 0.244552 1
H H13 1 0.742697 0.401918 0.156007 1
