data_Mg(BH4)2_2AB_P212121_20130403
_audit_creation_date              2013-06-28
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P212121'
_symmetry_Int_Tables_number       19
_symmetry_cell_setting            orthorhombic
_diffrn_measured_fraction_theta_full 83

_diffrn_ambient_temperature 298

_diffrn_radiation_wavelength  0.8253

_diffrn_radiation_source          'PD Beamline Australian Synchrotron'

_diffrn_radiation_type            synchrotron

_cell_measurement_temperature 298

loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x+1/2,-y,z+1/2
  -x,y+1/2,-z+1/2
  x+1/2,-y+1/2,-z
_cell_length_a                    14.4135
_cell_length_b                    13.2084
_cell_length_c                    5.1118
_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
Mg1    Mg    0.12117   0.74134   0.96319   0.02353  Uiso   1.00
B11    B     0.50204   0.86830   0.20856   0.01267  Uiso   1.00
H11a   H     0.50161   0.83727  -0.01969   0.01267  Uiso   1.00
H11b   H     0.42585   0.85031   0.29965   0.01267  Uiso   1.00
H11c   H     0.55984   0.82463   0.34671   0.01267  Uiso   1.00
H11d   H     0.52149   0.95823   0.20542   0.01267  Uiso   1.00
B12    B     0.25658   0.15663   0.28021   0.01267  Uiso   1.00
H12a   H     0.17954   0.18902   0.23274   0.01267  Uiso   1.00
H12b   H     0.26946   0.16569   0.52043   0.01267  Uiso   1.00
H12c   H     0.26883   0.06790   0.22469   0.01267  Uiso   1.00
H12d   H     0.31305   0.20631   0.14942   0.01267  Uiso   1.00
B1     B     0.02816   0.88334   0.15216   0.01267  Uiso   1.00
H1a    H     0.03416   0.86562   0.91606   0.01267  Uiso   1.00
H1b    H     0.06372   0.81687   0.28786   0.01267  Uiso   1.00
H1c    H     0.94663   0.88923   0.20924   0.01267  Uiso   1.00
N2     N     0.07934   0.98686   0.20704   0.01267  Uiso   1.00
H2a    H     0.06205   0.04116   0.06792   0.01267  Uiso   1.00
H2b    H     0.06141   0.01712   0.38739   0.01267  Uiso   1.00
H2c    H     0.15113   0.98291   0.20315   0.01267  Uiso   1.00
B71    B     0.71784   0.89125   0.82475   0.01267  Uiso   1.00
H71a   H     0.71377   0.88100   0.06319   0.01267  Uiso   1.00
H71b   H     0.69753   0.97721   0.76870   0.01267  Uiso   1.00
H71c   H     0.66563   0.83360   0.70591   0.01267  Uiso   1.00
N72    N     0.82125   0.86600   0.73631   0.01267  Uiso   1.00
H72a   H     0.84019   0.79155   0.77212   0.01267  Uiso   1.00
H72b   H     0.83113   0.87852   0.53850   0.01267  Uiso   1.00
H72c   H     0.86923   0.91068   0.83348   0.01267  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
B11    H11a    1.237   .     S
B11    H11b    1.216   .     S
B11    H11c    1.235   .     S
B11    H11d    1.221   .     S
B12    H12a    1.214   .     S
B12    H12b    1.248   .     S
B12    H12c    1.219   .     S
B12    H12d    1.241   .     S
B1     H1a     1.232   1_554 S
B1     H1b     1.231   .     S
B1     H1c     1.213   1_455 S
B1     N2      1.579   .     S
H1a    B1      1.232   1_556 S
H1c    B1      1.213   1_655 S
N2     H2a     1.040   1_565 S
N2     H2b     1.038   1_565 S
N2     H2c     1.036   .     S
H2a    N2      1.040   1_545 S
H2b    N2      1.038   1_545 S
B71    H71a    1.228   1_556 S
B71    H71b    1.207   .     S
B71    H71c    1.231   .     S
B71    N72     1.593   .     S
H71a   B71     1.228   1_554 S
N72    H72a    1.037   .     S
N72    H72b    1.034   .     S
N72    H72c    1.036   .     S
