data_[Te6Se4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.0428]
_cell_length_b [3.7027]
_cell_length_c [7.2494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Te3(SeS)2]
_chemical_formula_sum '[Te6 Se4 S4]'
_cell_volume [416.9309]
_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  4  0.2491  0.0000  0.3025  1
  Te  Te1  2  0.0000  0.0000  0.0000  1
  Se  Se2  4  0.1525  0.0000  0.7450  1
  S  S3  4  0.0276  0.5000  0.7789  1
]