data_[Sn6W6Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  W  2.3600  1.3500  0.7667
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2068]
_cell_length_b [5.4014]
_cell_length_c [7.7796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0092]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SnWSe]
_chemical_formula_sum '[Sn6 W6 Se6]'
_cell_volume [427.8541]
_cell_formula_units_Z [6]
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
[
  Sn  Sn0  2  0.0187  0.0000  0.4502  1
  Sn  Sn1  2  0.0561  0.0000  0.9442  1
  Sn  Sn2  2  0.1360  0.5000  0.6850  1
  W  W3  4  0.2709  0.2573  0.4344  1
  W  W4  2  0.4956  0.0000  0.9621  1
  Se  Se5  2  0.1430  0.5000  0.2090  1
  Se  Se6  2  0.3043  0.0000  0.1579  1
  Se  Se7  2  0.3044  0.0000  0.7228  1
]