data_[Ta2Ru2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ru  2.2000  1.3000  0.6610
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.4711]
_cell_length_b [3.3571]
_cell_length_c [18.3164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaRuS4]
_chemical_formula_sum '[Ta2 Ru2 S8]'
_cell_volume [705.3632]
_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  0.1519  0.7500  0.5000  1
  Ru  Ru1  2  0.3582  0.2500  0.5035  1
  S  S2  2  0.0450  0.2500  0.5744  1
  S  S3  2  0.2094  0.2500  0.4104  1
  S  S4  2  0.3006  0.7500  0.5905  1
  S  S5  2  0.4580  0.7500  0.4320  1
]