data_[Mo2Se5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [7.5898]
_cell_length_b [7.5898]
_cell_length_c [18.2178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Mo2Se5]
_chemical_formula_sum '[Mo2 Se5]'
_cell_volume [908.8518]
_cell_formula_units_Z [1]
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  0.3333  0.6667  0.5120  1
  Se  Se1  3  0.0000  0.5000  0.5659  1
  Se  Se2  2  0.3333  0.6667  0.3892  1
]