#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:54:02 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1083 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001337.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_20001337
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                89.03926539
_cell_angle_beta                 74.13242825
_cell_angle_gamma                75.56233326
_cell_formula_units_Z            2
_cell_length_a                   4.94311392
_cell_length_b                   5.79541932
_cell_length_c                   6.01540060
_cell_volume                     160.280
_cod_data_source_file            0576.cif
_cod_data_source_block           MgH2C3O4
_cod_original_cell_volume        160.280077943
_cod_chemical_formula_sum_orig   'Mg2 H4 C6 O8'
_tcod_database_code              20001337
_tcod_source_structure_database_id 0576
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0576
_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 0.641097 0.214740 0.388357 1
Mg Mg2 1 0.200602 0.165380 0.940211 1
O O3 1 0.721927 0.311699 0.025041 1
O O4 1 0.398239 0.616933 0.377082 1
O O5 1 0.525693 0.893176 0.974895 1
O O6 1 0.105813 0.943586 0.751720 1
O O7 1 0.032836 0.089643 0.567440 1
O O8 1 0.628574 0.936256 0.591580 1
O O9 1 0.443906 0.377903 0.775630 1
O O10 1 0.063497 0.262141 0.266659 1
C C11 1 0.655597 0.406322 0.849253 1
C C12 1 0.226421 0.680975 0.270346 1
C C13 1 0.657925 0.818462 0.763971 1
C C14 1 0.223675 0.166990 0.399345 1
C C15 1 0.829018 0.564071 0.714247 1
C C16 1 0.021448 0.741448 0.167375 1
H H17 1 0.864783 0.528920 0.532499 1
H H18 1 0.801910 0.740014 0.257816 1
H H19 1 0.035896 0.543765 0.750422 1
H H20 1 0.077562 0.749545 0.983113 1
