#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:34:30 +0200 (Mon, 07 Mar 2016) $
#$Revision: 996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/12/20001251.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_20001251
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     ZnH2C3O4
_chemical_formula_sum            'C3 H2 O4 Zn'
_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                89.53131206
_cell_angle_beta                 77.51075511
_cell_angle_gamma                87.33981237
_cell_formula_units_Z            1
_cell_length_a                   4.17947052
_cell_length_b                   4.51913051
_cell_length_c                   5.19060885
_cell_volume                     95.615
_cod_data_source_file            0476.cif
_cod_data_source_block           ZnH2C3O4
_cod_original_cell_volume        95.6147691435
_cod_chemical_formula_sum_orig   'Zn1 H2 C3 O4'
_tcod_database_code              20001251
_tcod_source_structure_database_id 0476
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0476
_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
C C1 1 0.382073 0.564736 0.738014 1
C C2 1 0.176946 0.658578 0.974808 1
C C3 1 0.236637 0.889265 0.140309 1
H H4 1 0.028856 0.008717 0.811678 1
H H5 1 0.945546 0.553550 0.031460 1
O O6 1 0.302389 0.319552 0.598855 1
O O7 1 0.641359 0.666522 0.603611 1
O O8 1 0.963722 0.196651 0.728928 1
O O9 1 0.517287 0.007823 0.104472 1
Zn Zn10 1 0.804900 0.034691 0.378417 1
