data_[Mo18H2S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.1681]
_cell_length_b [13.2052]
_cell_length_c [43.2977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Mo9HS18]
_chemical_formula_sum '[Mo18 H2 S36]'
_cell_volume [1811.3665]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Mo  Mo0  1  0.0000  0.0000  0.0420  1
  Mo  Mo1  1  0.0000  0.0000  0.1701  1
  Mo  Mo2  1  0.0000  0.0000  0.2983  1
  Mo  Mo3  1  0.0000  0.0000  0.4263  1
  Mo  Mo4  1  0.0000  0.5000  0.1278  1
  Mo  Mo5  1  0.0000  0.5000  0.2555  1
  Mo  Mo6  1  0.0000  0.5000  0.3833  1
  Mo  Mo7  1  0.0000  0.5000  0.5078  1
  Mo  Mo8  1  0.0000  0.5000  0.9999  1
  Mo  Mo9  1  0.5000  0.0000  0.1061  1
  Mo  Mo10  1  0.5000  0.0000  0.2342  1
  Mo  Mo11  1  0.5000  0.0000  0.3623  1
  Mo  Mo12  1  0.5000  0.0000  0.4877  1
  Mo  Mo13  1  0.5000  0.0000  0.9812  1
  Mo  Mo14  1  0.5000  0.5000  0.0640  1
  Mo  Mo15  1  0.5000  0.5000  0.1916  1
  Mo  Mo16  1  0.5000  0.5000  0.3194  1
  Mo  Mo17  1  0.5000  0.5000  0.4474  1
  H  H18  2  0.0000  0.0968  0.5433  1
  S  S19  2  0.0000  0.1184  0.3837  1
  S  S20  2  0.0000  0.1185  0.2556  1
  S  S21  2  0.0000  0.1186  0.1274  1
  S  S22  2  0.0000  0.1203  0.5126  1
  S  S23  2  0.0000  0.1208  0.9988  1
  S  S24  2  0.0000  0.3813  0.1703  1
  S  S25  2  0.0000  0.3814  0.2980  1
  S  S26  2  0.0000  0.3815  0.0424  1
  S  S27  2  0.0000  0.3818  0.4259  1
  S  S28  2  0.5000  0.1184  0.0635  1
  S  S29  2  0.5000  0.1185  0.1915  1
  S  S30  2  0.5000  0.1186  0.3197  1
  S  S31  2  0.5000  0.1218  0.4472  1
  S  S32  2  0.5000  0.3786  0.4906  1
  S  S33  2  0.5000  0.3812  0.1064  1
  S  S34  2  0.5000  0.3813  0.2341  1
  S  S35  2  0.5000  0.3814  0.3619  1
  S  S36  2  0.5000  0.3855  0.9776  1
]