#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:53:50 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1082 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001336.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_20001336
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                80.04665803
_cell_angle_beta                 81.08770532
_cell_angle_gamma                84.62422856
_cell_formula_units_Z            2
_cell_length_a                   3.07142600
_cell_length_b                   6.62576551
_cell_length_c                   7.80183625
_cell_volume                     154.128
_cod_data_source_file            0575.cif
_cod_data_source_block           MgH2C3O4
_cod_original_cell_volume        154.128218516
_cod_chemical_formula_sum_orig   'Mg2 H4 C6 O8'
_tcod_database_code              20001336
_tcod_source_structure_database_id 0575
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0575
_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 0.205602 0.154860 0.340144 1
Mg Mg2 1 0.995065 0.204775 0.920295 1
O O3 1 0.396337 0.297527 0.067840 1
O O4 1 0.622469 0.643057 0.514301 1
O O5 1 0.575389 0.107733 0.777222 1
O O6 1 0.078699 0.913275 0.031005 1
O O7 1 0.050485 0.975342 0.572303 1
O O8 1 0.745762 0.975361 0.290377 1
O O9 1 0.000791 0.430626 0.709108 1
O O10 1 0.638570 0.331663 0.414643 1
C C11 1 0.767416 0.587211 0.669235 1
C C12 1 0.687836 0.525247 0.378596 1
C C13 1 0.750520 0.958669 0.700797 1
C C14 1 0.866974 0.849429 0.180194 1
C C15 1 0.628008 0.742306 0.784303 1
C C16 1 0.787103 0.637350 0.218054 1
H H17 1 0.770177 0.700166 0.904131 1
H H18 1 0.844432 0.555382 0.109342 1
H H19 1 0.282585 0.742594 0.827216 1
H H20 1 0.378899 0.442789 0.072883 1
