data_[Ta2Se2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7184]
_cell_length_b [5.1317]
_cell_length_c [5.4244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaSeS]
_chemical_formula_sum '[Ta2 Se2 S2]'
_cell_volume [131.3286]
_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
[
  Ta  Ta0  2  0.4648  0.7500  0.3160  1
  Se  Se1  2  0.4983  0.7500  0.7926  1
  S  S2  2  0.0200  0.2500  0.7173  1
]