#------------------------------------------------------------------------------
#$Date: 2016-03-07 19:54:55 +0200 (Mon, 07 Mar 2016) $
#$Revision: 1087 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/13/20001341.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_20001341
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                69.57467357
_cell_angle_beta                 75.61168624
_cell_angle_gamma                89.36359191
_cell_formula_units_Z            2
_cell_length_a                   4.17471466
_cell_length_b                   5.58739009
_cell_length_c                   7.46767182
_cell_volume                     157.568
_cod_data_source_file            0580.cif
_cod_data_source_block           MgH2C3O4
_cod_original_cell_volume        157.567817373
_cod_chemical_formula_sum_orig   'Mg2 H4 C6 O8'
_tcod_database_code              20001341
_tcod_source_structure_database_id 0580
_tcod_source_structure_database_URI
http://khazana.uconn.edu/module_search/material_detail.php?id=0580
_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 0.338027 0.107896 0.606089 1
Mg Mg2 1 0.983681 0.378764 0.048062 1
O O3 1 0.523735 0.386443 0.997581 1
O O4 1 0.362399 0.449015 0.422480 1
O O5 1 0.779240 0.017632 0.659181 1
O O6 1 0.845791 0.032047 0.219253 1
O O7 1 0.088714 0.743143 0.814791 1
O O8 1 0.328303 0.952303 0.409973 1
O O9 1 0.272018 0.273222 0.811203 1
O O10 1 0.982592 0.503972 0.254099 1
C C11 1 0.512699 0.400707 0.824157 1
C C12 1 0.252563 0.572693 0.275896 1
C C13 1 0.872346 0.791831 0.711660 1
C C14 1 0.547134 0.946759 0.260060 1
C C15 1 0.751900 0.586401 0.652360 1
C C16 1 0.449198 0.816398 0.135279 1
H H17 1 0.639082 0.660279 0.531769 1
H H18 1 0.299228 0.930074 0.044281 1
H H19 1 0.965600 0.489933 0.604951 1
H H20 1 0.674551 0.780579 0.044573 1
