data_[Sn2Te2Se6]
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 [P2_1/m]
_cell_length_a [6.3168]
_cell_length_b [5.4957]
_cell_length_c [10.3998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SnTeSe3]
_chemical_formula_sum '[Sn2 Te2 Se6]'
_cell_volume [352.4809]
_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  2  0.0590  0.7500  0.8129  1
  Te  Te1  2  0.4240  0.7500  0.3398  1
  Se  Se2  2  0.1292  0.7500  0.1128  1
  Se  Se3  2  0.2252  0.2500  0.7605  1
  Se  Se4  2  0.3593  0.2500  0.3653  1
]