#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:55:30 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1090 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001344.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_20001344
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                89.13264581
_cell_angle_beta                 65.67512367
_cell_angle_gamma                71.02089521
_cell_formula_units_Z            2
_cell_length_a                   4.66450563
_cell_length_b                   6.65790239
_cell_length_c                   5.73392028
_cell_volume                     151.976
_cod_data_source_file            0583.cif
_cod_data_source_block           MgH2C3O4
_cod_original_cell_volume        151.976223767
_cod_chemical_formula_sum_orig   'Mg2 H4 C6 O8'
_tcod_database_code              20001344
_tcod_source_structure_database_id 0583
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0583
_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 0.592096 0.204813 0.479629 1
Mg Mg2 1 0.927001 0.098863 0.936482 1
O O3 1 0.978898 0.567613 0.220824 1
O O4 1 0.583911 0.449473 0.675349 1
O O5 1 0.075997 0.221902 0.180628 1
O O6 1 0.349158 0.864128 0.750200 1
O O7 1 0.797316 0.927977 0.230151 1
O O8 1 0.685043 0.032757 0.752475 1
O O9 1 0.484364 0.334961 0.175184 1
O O10 1 0.086102 0.290088 0.674466 1
C C11 1 0.194110 0.367528 0.185358 1
C C12 1 0.827177 0.461257 0.708922 1
C C13 1 0.032581 0.764861 0.255167 1
C C14 1 0.610282 0.860794 0.765339 1
C C15 1 0.262194 0.773387 0.328647 1
C C16 1 0.828839 0.662537 0.809417 1
H H17 1 0.275913 0.926953 0.359958 1
H H18 1 0.078777 0.659386 0.762672 1
H H19 1 0.426095 0.638400 0.367743 1
H H20 1 0.705276 0.664133 0.017681 1
