#------------------------------------------------------------------------------
#$Date: 2016-03-07 20:04:54 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1133 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001387.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_20001387
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     CdH2C3O4
_chemical_formula_sum            'C3 H2 Cd O4'
_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                84.14663978
_cell_angle_beta                 87.93265720
_cell_angle_gamma                82.04556142
_cell_formula_units_Z            1
_cell_length_a                   3.64481570
_cell_length_b                   4.16660610
_cell_length_c                   6.40228653
_cell_volume                     95.767
_cod_data_source_file            0631.cif
_cod_data_source_block           CdH2C3O4
_cod_original_cell_volume        95.7670499987
_cod_chemical_formula_sum_orig   'Cd1 H2 C3 O4'
_tcod_database_code              20001387
_tcod_source_structure_database_id 0631
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0631
_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 0.146218 0.128588 0.806656 1
C C2 1 0.889993 0.055936 0.195580 1
C C3 1 0.062892 0.916083 0.001664 1
H H4 1 0.869533 0.759380 0.954502 1
H H5 1 0.309021 0.746599 0.043830 1
O O6 1 0.662333 0.317113 0.187303 1
O O7 1 0.963660 0.876781 0.370312 1
O O8 1 0.966938 0.410026 0.757250 1
O O9 1 0.416267 0.016585 0.688567 1
Cd Cd10 1 0.492915 0.539468 0.504666 1
