data_[Mo2H2Se2]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.8073]
_cell_length_b [3.1676]
_cell_length_c [6.7906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MoHSe]
_chemical_formula_sum '[Mo2 H2 Se2]'
_cell_volume [100.2560]
_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  0.2559  0.2500  0.4869  1
  H  H1  2  0.1469  0.7500  0.6357  1
  Se  Se2  2  0.3184  0.7500  0.2147  1
]