data_[Te2W1Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  W  2.3600  1.3500  0.7667
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.6890]
_cell_length_b [3.2492]
_cell_length_c [6.8869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Te2WSe]
_chemical_formula_sum '[Te2 W1 Se1]'
_cell_volume [133.3153]
_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  0.6783  0.0000  0.0526  1
  Te  Te1  1  0.9849  0.5000  0.6880  1
  W  W2  1  0.0422  0.0000  0.4053  1
  Se  Se3  1  0.2946  0.5000  0.3541  1
]