#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:54:40 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1086 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001340.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_20001340
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                97.52262441
_cell_angle_beta                 99.53195605
_cell_angle_gamma                102.66632277
_cell_formula_units_Z            2
_cell_length_a                   5.12630560
_cell_length_b                   5.20724251
_cell_length_c                   6.07080317
_cell_volume                     153.554
_cod_data_source_file            0579.cif
_cod_data_source_block           MgH2C3O4
_cod_original_cell_volume        153.55371233
_cod_chemical_formula_sum_orig   'Mg2 H4 C6 O8'
_tcod_database_code              20001340
_tcod_source_structure_database_id 0579
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0579
_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 0.152866 0.617244 0.502138 1
Mg Mg2 1 0.854807 0.977601 0.135805 1
O O3 1 0.509207 0.644731 0.090618 1
O O4 1 0.798353 0.439403 0.652956 1
O O5 1 0.281180 0.829651 0.839185 1
O O6 1 0.711148 0.319415 0.183914 1
O O7 1 0.916540 0.881822 0.459106 1
O O8 1 0.492520 0.868930 0.488100 1
O O9 1 0.816566 0.977112 0.806851 1
O O10 1 0.077630 0.691564 0.116656 1
C C11 1 0.268869 0.726064 0.006927 1
C C12 1 0.575959 0.372700 0.690113 1
C C13 1 0.473569 0.407526 0.185629 1
C C14 1 0.737737 0.909330 0.593878 1
C C15 1 0.256752 0.277062 0.248302 1
C C16 1 0.323629 0.301404 0.709039 1
H H17 1 0.848059 0.441038 0.120841 1
H H18 1 0.196535 0.141107 0.579026 1
H H19 1 0.320490 0.106444 0.303270 1
H H20 1 0.254274 0.283293 0.864657 1
