data_[Sn12Te10Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7664]
_cell_length_b [13.4589]
_cell_length_c [7.7704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn6Te5Se]
_chemical_formula_sum '[Sn12 Te10 Se2]'
_cell_volume [765.5317]
_cell_formula_units_Z [2]
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  8  0.2428  0.1616  0.2439  1
  Sn  Sn1  4  0.2408  0.0000  0.7548  1
  Te  Te2  4  0.0000  0.1719  0.5000  1
  Te  Te3  4  0.0000  0.3345  0.0000  1
  Te  Te4  2  0.0000  0.5000  0.5000  1
  Se  Se5  2  0.0000  0.0000  0.0000  1
]