data_[Te4Au4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2975]
_cell_length_b [7.6449]
_cell_length_c [8.6864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeAuSe]
_chemical_formula_sum '[Te4 Au4 Se4]'
_cell_volume [348.6878]
_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  0.0493  0.1624  0.3755  1
  Au  Au1  4  0.2180  0.5299  0.6384  1
  Se  Se2  4  0.4714  0.2269  0.0249  1
]