# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Ziwei Tang'
'Yingbin Tan.Qinfen Gu'
'Xuebin Yu'
_publ_contact_author_name        'Xuebin Yu'
_publ_contact_author_email       yuxuebin@hotmail.com

data_CaBH4NH3
_database_code_depnum_ccdc_archive 'CCDC 847250'
#TrackingRef '- Ca(BH4)2NH3.cif'

_audit_creation_date             2011-08-10
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   PNA21
_symmetry_Int_Tables_number      33
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x+1/2,-y+1/2,z
-x+1/2,y+1/2,z+1/2
_cell_length_a                   8.4270
_cell_length_b                   12.0103
_cell_length_c                   5.6922
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Ca Ca 0.17213 0.40028 0.51900 0.03593 Uiso 1.00
B1 B 0.03703 0.78745 0.03079 0.03593 Uiso 1.00
H1a H 0.07520 0.84912 0.19280 0.03593 Uiso 1.00
H1b H 0.10327 0.81332 -0.15380 0.03593 Uiso 1.00
H1c H 0.07598 0.69195 0.08254 0.03593 Uiso 1.00
H1d H -0.10672 0.79666 0.00258 0.03593 Uiso 1.00
B2 B 0.12699 0.41511 0.02552 0.03593 Uiso 1.00
H2a H 0.22332 0.47334 0.12952 0.03593 Uiso 1.00
H2b H 0.04894 0.47521 -0.10653 0.03593 Uiso 1.00
H2c H 0.19840 0.34443 -0.08696 0.03593 Uiso 1.00
H2d H 0.03628 0.36597 0.15738 0.03593 Uiso 1.00
N3 N 0.69750 0.41656 0.04765 0.03593 Uiso 1.00
H3a H 0.78254 0.35648 0.01619 0.03593 Uiso 1.00
H3b H 0.64893 0.39646 0.20886 0.03593 Uiso 1.00
H3c H 0.60920 0.40208 -0.07454 0.03593 Uiso 1.00