data_[Te1As1S1]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.8497]
_cell_length_b [5.6286]
_cell_length_c [5.6022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [TeAsS]
_chemical_formula_sum '[Te1 As1 S1]'
_cell_volume [89.8571]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.3530  1
  As  As1  1  0.5000  0.0000  0.5086  1
  S  S2  1  0.5000  0.0000  0.9002  1
]