# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_VESTA_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1499387'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_cell_length_a                   7.69000
_cell_length_b                   7.69000
_cell_length_c                   12.30000
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_symmetry_space_group_name_H-M   'I 41/a c d'
_symmetry_Int_Tables_number      142

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'-x+1/2, y, -z+1/4'
'x, -y+1/2, -z+3/4'
'y+1/2, x+1/2, -z'
'-y, -x, -z+1/2'
'-x, -y+1/2, -z+1/4'
'x+1/2, y, -z+3/4'
'y, -x, -z'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
'-x, y, z+1/2'
'-y+1/2, -x, z+1/4'
'y, x+1/2, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x, -y, z'
'-y+1/2, x, z+3/4'
'y, -x+1/2, z+1/4'
'-x, y+1/2, -z+3/4'
'x+1/2, -y, -z+1/4'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z'
'-x+1/2, -y, -z+3/4'
'x, y+1/2, -z+1/4'
'y+1/2, -x+1/2, -z+1/2'
'-y, x, -z'
'x, -y, z+1/2'
'-x+1/2, y+1/2, z'
'-y, -x+1/2, z+3/4'
'y+1/2, x, z+1/4'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
H1 1.0 0.438200 0.247390 0.294740 Uiso 1.000000 H
H2 1.0 0.627550 0.122450 0.368820 Uiso 1.000000 H
Mg3 1.0 0.500000 0.000000 0.000000 Uiso 1.000000 Mg
B4 1.0 0.532520 0.250000 0.375000 Uiso 1.000000 B
_chemical_name_systematic        'Magnesium bis(tetrahydridoborate)'
_chemical_name_common            'magnesium borohydride'
_exptl_crystal_colour            gray
_diffrn_ambient_temperature      '0 K'
_chemical_formula_moiety         'Mg (B H4)2'
_chemical_formula_sum            'H8 B2 Mg1'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive'
