data_[Mo1Se3]
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 [P1]
_cell_length_a [3.0072]
_cell_length_b [17.0195]
_cell_length_c [17.0195]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MoSe3]
_chemical_formula_sum '[Mo1 Se3]'
_cell_volume [754.3746]
_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  1  0.7284  0.0002  0.5008  1
  Se  Se1  1  0.1888  0.9008  0.5323  1
  Se  Se2  1  0.1890  0.1323  0.5969  1
  Se  Se3  1  0.2501  0.9666  0.3700  1
]