data_Mo_4_DFT
_audit_creation_date              2018-05-05
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'I 1 2/M 1'
_symmetry_Int_Tables_number       12
_symmetry_cell_setting            monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,y,-z
  -x,-y,-z
  x,-y,z
  x+1/2,y+1/2,z+1/2
  -x+1/2,y+1/2,-z+1/2
  -x+1/2,-y+1/2,-z+1/2
  x+1/2,-y+1/2,z+1/2
_cell_length_a                    17.3362
_cell_length_b                    3.8336
_cell_length_c                    6.5580
_cell_angle_alpha                 90.0000
_cell_angle_beta                  91.2132
_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
Mo1    Mo    0.17106  -0.50000  -0.23913   0.03400  Uiso   1.00
O2     O     0.15886   0.50000   0.01400   0.03900  Uiso   1.00
O3     O     0.20723   0.00000  -0.27674   0.03900  Uiso   1.00
O4     O    -0.30327   0.00000  -0.08778   0.03900  Uiso   1.00
O5     O     0.07147   0.31490  -0.33521   0.03900  Uiso   1.00
O6     O    -0.08328   0.00000  -0.24698   0.03900  Uiso   1.00
H7     H     0.17439  -0.30009   0.34045   0.05070  Uiso   1.00
H8     H    -0.05017   0.19282  -0.28289   0.05070  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
O1     O1      1.419   4_565 S
O1     Mo4     1.958   1_565 S
H2     O6      0.975   5_545 S
H3     O7      0.968   .     S
O5     Mo4     1.678   1_565 S
Mo4    O1      1.958   1_545 S
Mo4    O1      1.958   4     S
Mo4    O5      1.678   1_545 S
Mo4    O6      2.339   5_544 S
Mo4    O8      2.110   6_544 S
Mo4    O8      2.033   1_545 S
O6     H2      0.975   8_444 S
O6     H2      0.975   5_454 S
O6     Mo4     2.339   5_455 S
O7     H3      0.968   4     S
O8     Mo4     2.110   6_554 S
O8     Mo4     2.033   1_565 S
