data_[Sr2Ta4S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0626]
_cell_length_b [4.7002]
_cell_length_c [9.1911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1978]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr(TaS3)2]
_chemical_formula_sum '[Sr2 Ta4 S12]'
_cell_volume [471.5182]
_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
[
  Sr  Sr0  2  0.0000  0.0000  0.5000  1.0
  Ta  Ta1  4  0.1765  0.0000  0.1193  1.0
  S  S2  4  0.0101  0.0000  0.1796  1.0
  S  S3  4  0.1723  0.5000  0.6254  1.0
  S  S4  4  0.1951  0.5000  0.0505  1.0
]