data_[Mo2H2S2]
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 [P2_1/m]
_cell_length_a [4.8558]
_cell_length_b [3.0815]
_cell_length_c [6.5846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MoHS]
_chemical_formula_sum '[Mo2 H2 S2]'
_cell_volume [95.2030]
_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  2  0.2402  0.2500  0.5131  1.0
  H  H1  2  0.3536  0.7500  0.3574  1.0
  S  S2  2  0.1736  0.7500  0.7714  1.0
]