data_Mo_2
_audit_creation_date              2018-05-10
_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    0.18418   0.50000  -0.36669   0.03000  Uiso   1.00
O2     O     0.14338   0.50000  -0.03125   0.03000  Uiso   1.00
O3     O     0.20780   0.00000  -0.28443   0.03000  Uiso   1.00
O4     O    -0.28284   0.00000  -0.10428   0.03000  Uiso   1.00
O5     O     0.07982   0.31527  -0.41935   0.03000  Uiso   1.00
O6     O    -0.05901   0.00000  -0.19195   0.03000  Uiso   1.00
H7     H     0.11798  -0.29525   0.02434   0.03900  Uiso   1.00
H8     H    -0.05328   0.19064  -0.28809   0.03900  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      1.416   4_565 S
O1     Mo4     1.967   .     S
H2     O5      0.975   1_545 S
H3     O7      0.972   .     S
Mo4    O1      1.967   4_565 S
Mo4    O5      2.325   .     S
Mo4    O6      1.671   5_554 S
Mo4    O8      2.031   .     S
Mo4    O8      2.031   1_565 S
Mo4    O8      2.100   6_554 S
O5     H2      0.975   4     S
O5     H2      0.975   1_565 S
O6     Mo4     1.671   5_445 S
O7     H3      0.972   4     S
O8     Mo4     2.031   1_545 S
O8     Mo4     2.100   6_544 S
