data_[Te1Mo2Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Mo  2.1600  1.4500  0.7750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3842]
_cell_length_b [3.3842]
_cell_length_c [14.5904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TeMo2Se3]
_chemical_formula_sum '[Te1 Mo2 Se3]'
_cell_volume [144.7103]
_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
[
  Te  Te0  1  0.0000  0.0000  0.8727  1.0
  Mo  Mo1  1  0.0000  0.0000  0.2513  1.0
  Mo  Mo2  1  0.6667  0.3333  0.7429  1.0
  Se  Se3  1  0.0000  0.0000  0.6304  1.0
  Se  Se4  1  0.6667  0.3333  0.1379  1.0
  Se  Se5  1  0.6667  0.3333  0.3648  1.0
]