data_[Te3As6]
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
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9805]
_cell_length_b [3.9805]
_cell_length_c [16.7396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TeAs2]
_chemical_formula_sum '[Te3 As6]'
_cell_volume [229.6944]
_cell_formula_units_Z [3]
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  0.3333  0.6667  0.7880  1.0
  Te  Te1  1  0.0000  0.0000  0.0000  1.0
  As  As2  2  0.0000  0.0000  0.3628  1.0
  As  As3  2  0.3333  0.6667  0.4367  1.0
  As  As4  2  0.3333  0.6667  0.1139  1.0
]