data_[Sr8Ta4Ni4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ta  1.5000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.6966]
_cell_length_b [17.3942]
_cell_length_c [12.0348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2TaNiS5]
_chemical_formula_sum '[Sr8 Ta4 Ni4 S20]'
_cell_volume [773.8410]
_cell_formula_units_Z [4]
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
[
  Sr  Sr0  4  0.0000  0.1178  0.6863  1.0
  Sr  Sr1  4  0.0000  0.1207  0.3220  1.0
  Ta  Ta2  4  0.0000  0.1913  0.0141  1.0
  Ni  Ni3  4  0.0000  0.4210  0.4402  1.0
  S  S4  4  0.0000  0.0539  0.0391  1.0
  S  S5  4  0.0000  0.2936  0.6579  1.0
  S  S6  4  0.0000  0.3013  0.3713  1.0
  S  S7  4  0.0000  0.3378  0.0071  1.0
  S  S8  4  0.0000  0.4932  0.2859  1.0
]