data_[Cs2Sc2Te2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sc  1.3600  1.6000  0.8850
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.1013]
_cell_length_b [4.1013]
_cell_length_c [16.8662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [CsScTeS]
_chemical_formula_sum '[Cs2 Sc2 Te2 S2]'
_cell_volume [245.6955]
_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
[
  Cs  Cs0  1  0.0000  0.0000  0.0000  1
  Cs  Cs1  1  0.3333  0.6667  0.5000  1
  Sc  Sc2  2  0.6667  0.3333  0.2281  1
  Te  Te3  2  0.0000  0.0000  0.3314  1
  S  S4  2  0.3333  0.6667  0.1531  1
]