#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:55:18 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1089 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001343.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_20001343
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     MgH2C3O4
_chemical_formula_sum            'C6 H4 Mg2 O8'
_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                73.26575933
_cell_angle_beta                 75.59412121
_cell_angle_gamma                86.41740175
_cell_formula_units_Z            2
_cell_length_a                   4.32746982
_cell_length_b                   5.70879524
_cell_length_c                   6.89876274
_cell_volume                     158.074
_cod_data_source_file            0582.cif
_cod_data_source_block           MgH2C3O4
_cod_original_cell_volume        158.074259883
_cod_chemical_formula_sum_orig   'Mg2 H4 C6 O8'
_tcod_database_code              20001343
_tcod_source_structure_database_id 0582
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0582
_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
Mg Mg1 1 0.302711 0.138487 0.606128 1
Mg Mg2 1 0.033742 0.218199 0.128796 1
O O3 1 0.672223 0.343081 0.998493 1
O O4 1 0.352359 0.471970 0.426149 1
O O5 1 0.749786 0.048607 0.637862 1
O O6 1 0.804375 0.920204 0.257806 1
O O7 1 0.099167 0.801684 0.774647 1
O O8 1 0.302753 0.038595 0.342462 1
O O9 1 0.307000 0.302623 0.836842 1
O O10 1 0.010938 0.492901 0.227143 1
C C11 1 0.559255 0.412430 0.841405 1
C C12 1 0.252861 0.567519 0.262932 1
C C13 1 0.854639 0.830246 0.699858 1
C C14 1 0.522175 0.926106 0.242235 1
C C15 1 0.707090 0.620021 0.661208 1
C C16 1 0.438514 0.783748 0.112556 1
H H17 1 0.536436 0.683470 0.570616 1
H H18 1 0.305621 0.880776 0.001570 1
H H19 1 0.902502 0.538588 0.570159 1
H H20 1 0.661094 0.715993 0.038424 1
