data_[Sc2Ta2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.6108]
_cell_length_b [3.5365]
_cell_length_c [18.1566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScTaS4]
_chemical_formula_sum '[Sc2 Ta2 S8]'
_cell_volume [809.7542]
_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
[
  Sc  Sc0  2  0.1173  0.7500  0.5011  1
  Ta  Ta1  2  0.3627  0.2500  0.4885  1
  S  S2  2  0.0433  0.2500  0.5810  1
  S  S3  2  0.2176  0.2500  0.4131  1
  S  S4  2  0.3032  0.7500  0.5737  1
  S  S5  2  0.4635  0.7500  0.4230  1
]