data_[Te4As4Se4]
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 [C2/m]
_cell_length_a [12.0150]
_cell_length_b [4.0432]
_cell_length_c [8.4761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TeAsSe]
_chemical_formula_sum '[Te4 As4 Se4]'
_cell_volume [380.6365]
_cell_formula_units_Z [4]
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  4  0.1248  0.0000  0.5854  1.0
  As  As1  4  0.1327  0.5000  0.8348  1.0
  Se  Se2  4  0.1527  0.0000  0.0768  1.0
]