data_[Te2As2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.1560]
_cell_length_b [3.7692]
_cell_length_c [18.4218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TeAsSe4]
_chemical_formula_sum '[Te2 As2 Se8]'
_cell_volume [913.4857]
_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
[
  Te  Te0  2  0.1329  0.7500  0.4988  1
  As  As1  2  0.3833  0.2500  0.4986  1
  Se  Se2  2  0.0451  0.2500  0.5925  1
  Se  Se3  2  0.2197  0.2500  0.4071  1
  Se  Se4  2  0.3028  0.7500  0.5860  1
  Se  Se5  2  0.4615  0.7500  0.4135  1
]